(2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

C92H107BBrN12O8S3+ — CID 160518165

About (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

(2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (PubChem CID 160518165) has the molecular formula C92H107BBrN12O8S3+ and a molecular weight of 1695.86 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
• PubChem CID: 160518165
• Molecular Formula: C92H107BBrN12O8S3+
• Molecular Weight: 1695.86 g/mol
• Exact Mass: 1693.68
• IUPAC Name: (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
• SMILES: CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C4=CS/C(=C\c5ccccc5)N4C)cc32)c1C.CC[N+](C)(CC)CCNC(=O)c1c(C)[nH]c(C=O)c1C.CN1C(Br)=CS/C1=C\c1ccccc1.CN1C(c2ccc3c(c2)CC(=O)N3)=CS/C1=C\c1ccccc1
• InChI: InChI=1S/C33H37N5O2S.C19H16N2OS.C15H25N3O2.C14H18BNO3.C11H10BrNS/c1-6-38(7-2)16-15-34-33(40)31-21(3)28(35-22(31)4)19-26-25-18-24(13-14-27(25)36-32(26)39)29-20-41-30(37(29)5)17-23-11-9-8-10-12-23;1-21-17(12-23-19(21)9-13-5-3-2-4-6-13)14-7-8-16-15(10-14)11-18(22)20-16;1-6-18(5,7-2)9-8-16-15(20)14-11(3)13(10-19)17-12(14)4;1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11;1-13-10(12)8-14-11(13)7-9-5-3-2-4-6-9/h8-14,17-20,35H,6-7,15-16H2,1-5H3,(H,34,40)(H,36,39);2-10,12H,11H2,1H3,(H,20,22);10H,6-9H2,1-5H3,(H-,16,17,19,20);5-7H,8H2,1-4H3,(H,16,17);2-8H,1H3/p+1/b26-19-,30-17-;19-9-;;;11-7-
• InChIKey: WHUUAQXZNHAQKF-ASGUNTDISA-O
• XLogP: 17.33
• TPSA: 225.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.86
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

The IUPAC name of (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (CID 160518165) is (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.

What is the SMILES notation for (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

The canonical SMILES for (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C4=CS/C(=C\c5ccccc5)N4C)cc32)c1C.CC[N+](C)(CC)CCNC(=O)c1c(C)[nH]c(C=O)c1C.CN1C(Br)=CS/C1=C\c1ccccc1.CN1C(c2ccc3c(c2)CC(=O)N3)=CS/C1=C\c1ccccc1.

What is the InChIKey of (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

The InChIKey is WHUUAQXZNHAQKF-ASGUNTDISA-O. The full InChI is InChI=1S/C33H37N5O2S.C19H16N2OS.C15H25N3O2.C14H18BNO3.C11H10BrNS/c1-6-38(7-2)16-15-34-33(40)31-21(3)28(35-22(31)4)19-26-25-18-24(13-14-27(25)36-32(26)39)29-20-41-30(37(29)5)17-23-11-9-8-10-12-23;1-21-17(12-23-19(21)9-13-5-3-2-4-6-13)14-7-8-16-15(10-14)11-18(22)20-16;1-6-18(5,7-2)9-8-16-15(20)14-11(3)13(10-19)17-12(14)4;1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11;1-13-10(12)8-14-11(13)7-9-5-3-2-4-6-9/h8-14,17-20,35H,6-7,15-16H2,1-5H3,(H,34,40)(H,36,39);2-10,12H,11H2,1H3,(H,20,22);10H,6-9H2,1-5H3,(H-,16,17,19,20);5-7H,8H2,1-4H3,(H,16,17);2-8H,1H3/p+1/b26-19-,30-17-;19-9-;;;11-7-.

What are the key properties of (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

(2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one has a molecular weight of 1695.86 g/mol, XLogP of 17.33, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzylidene-4-bromo-3-methyl-1,3-thiazole;5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one;5-[(Z)-[5-[(2Z)-2-benzylidene-3-methyl-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 160518165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).