acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride

C101H96B3Br4ClF14N18O16S8 — CID 159085872

About acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride

acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 159085872) has the molecular formula C101H96B3Br4ClF14N18O16S8 and a molecular weight of 2728.00 g/mol. Its IUPAC name is acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

• Compound Name: acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride
• PubChem CID: 159085872
• Molecular Formula: C101H96B3Br4ClF14N18O16S8
• Molecular Weight: 2728.00 g/mol
• Exact Mass: 2722.15
• IUPAC Name: acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride
• SMILES: CC(=O)N=C=S.CC(=O)NC(=S)Nc1c(F)cc(Br)cc1F.CC(=O)Nc1nc2c(F)cc(-c3cncc(N)c3)cc2s1.CC(=O)Nc1nc2c(F)cc(-c3cncc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)cc2s1.CC(=O)Nc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2s1.CC(=O)Nc1nc2c(F)cc(Br)cc2s1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Nc1c(F)cc(Br)cc1F.Nc1cncc(Br)c1.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C21H14F4N4O3S2.C15H18BFN2O3S.C14H11FN4OS.C12H24B2O4.C9H7BrF2N2OS.C9H6BrFN2OS.C7H4ClF3O2S.C6H4BrF2N.C5H5BrN2.C3H3NOS/c1-11(30)27-20-28-19-17(22)7-12(8-18(19)33-20)13-6-15(10-26-9-13)29-34(31,32)16-4-2-14(3-5-16)21(23,24)25;1-8(20)18-13-19-12-10(17)6-9(7-11(12)23-13)16-21-14(2,3)15(4,5)22-16;1-7(20)18-14-19-13-11(15)3-8(4-12(13)21-14)9-2-10(16)6-17-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(15)13-9(16)14-8-6(11)2-5(10)3-7(8)12;1-4(14)12-9-13-8-6(11)2-5(10)3-7(8)15-9;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11;7-3-1-4(8)6(10)5(9)2-3;6-4-1-5(7)3-8-2-4;1-3(5)4-2-6/h2-10,29H,1H3,(H,27,28,30);6-7H,1-5H3,(H,18,19,20);2-6H,16H2,1H3,(H,18,19,20);1-8H3;2-3H,1H3,(H2,13,14,15,16);2-3H,1H3,(H,12,13,14);1-4H;1-2H,10H2;1-3H,7H2;1H3
• InChIKey: KBLBRROKRNNXBL-UHFFFAOYSA-N
• XLogP: 25.98
• TPSA: 490.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 13
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2728.00
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride?

The IUPAC name of acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride (CID 159085872) is acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride.

What is the SMILES notation for acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride?

The canonical SMILES for acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride is CC(=O)N=C=S.CC(=O)NC(=S)Nc1c(F)cc(Br)cc1F.CC(=O)Nc1nc2c(F)cc(-c3cncc(N)c3)cc2s1.CC(=O)Nc1nc2c(F)cc(-c3cncc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)cc2s1.CC(=O)Nc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2s1.CC(=O)Nc1nc2c(F)cc(Br)cc2s1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Nc1c(F)cc(Br)cc1F.Nc1cncc(Br)c1.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride?

The InChIKey is KBLBRROKRNNXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O3S2.C15H18BFN2O3S.C14H11FN4OS.C12H24B2O4.C9H7BrF2N2OS.C9H6BrFN2OS.C7H4ClF3O2S.C6H4BrF2N.C5H5BrN2.C3H3NOS/c1-11(30)27-20-28-19-17(22)7-12(8-18(19)33-20)13-6-15(10-26-9-13)29-34(31,32)16-4-2-14(3-5-16)21(23,24)25;1-8(20)18-13-19-12-10(17)6-9(7-11(12)23-13)16-21-14(2,3)15(4,5)22-16;1-7(20)18-14-19-13-11(15)3-8(4-12(13)21-14)9-2-10(16)6-17-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(15)13-9(16)14-8-6(11)2-5(10)3-7(8)12;1-4(14)12-9-13-8-6(11)2-5(10)3-7(8)15-9;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11;7-3-1-4(8)6(10)5(9)2-3;6-4-1-5(7)3-8-2-4;1-3(5)4-2-6/h2-10,29H,1H3,(H,27,28,30);6-7H,1-5H3,(H,18,19,20);2-6H,16H2,1H3,(H,18,19,20);1-8H3;2-3H,1H3,(H2,13,14,15,16);2-3H,1H3,(H,12,13,14);1-4H;1-2H,10H2;1-3H,7H2;1H3.

What are the key properties of acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride?

acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 2728.00 g/mol, XLogP of 25.98, 13 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl isothiocyanate;N-[6-(5-amino-3-pyridinyl)-4-fluoro-1,3-benzothiazol-2-yl]acetamide;4-bromo-2,6-difluoroaniline;N-[(4-bromo-2,6-difluorophenyl)carbamothioyl]acetamide;N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)acetamide;5-bromopyridin-3-amine;N-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[4-fluoro-6-[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 159085872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).