6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

C48H45BBrCl2F2N7O5S2 — CID 158289551

IUPAC6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C.CO.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.NC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C20H14ClFN4OS.C14H8BrClFNS.C13H19BN2O3.CH4O/c21-14-3-1-2-12(7-14)17-18(22)13(8-15-19(17)25-10-28-15)6-11-4-5-16(24-9-11)26-20(23)27;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17;1-2/h1-5,7-10H,6H2,(H3,23,24,26,27);1-5,7H,6H2;5-8H,1-4H3,(H3,15,16,17);2H,1H3
InChIKeyGLEPXVIFBNZBKT-UHFFFAOYSA-N
MW1063.68 g/mol
LogP11.97
Rot. Bonds8

About 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 158289551) has the molecular formula C48H45BBrCl2F2N7O5S2 and a molecular weight of 1063.68 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID158289551
Molecular FormulaC48H45BBrCl2F2N7O5S2
Molecular Weight1063.68 g/mol
Exact Mass1061.15
IUPAC Name6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C.CO.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.NC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C20H14ClFN4OS.C14H8BrClFNS.C13H19BN2O3.CH4O/c21-14-3-1-2-12(7-14)17-18(22)13(8-15-19(17)25-10-28-15)6-11-4-5-16(24-9-11)26-20(23)27;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17;1-2/h1-5,7-10H,6H2,(H3,23,24,26,27);1-5,7H,6H2;5-8H,1-4H3,(H3,15,16,17);2H,1H3
InChIKeyGLEPXVIFBNZBKT-UHFFFAOYSA-N
XLogP11.97
TPSA187.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.68
LogP ≤ 511.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 158289551) is 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C.CO.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.NC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is GLEPXVIFBNZBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4OS.C14H8BrClFNS.C13H19BN2O3.CH4O/c21-14-3-1-2-12(7-14)17-18(22)13(8-15-19(17)25-10-28-15)6-11-4-5-16(24-9-11)26-20(23)27;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17;1-2/h1-5,7-10H,6H2,(H3,23,24,26,27);1-5,7H,6H2;5-8H,1-4H3,(H3,15,16,17);2H,1H3.
What are the key properties of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 1063.68 g/mol, XLogP of 11.97, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;methanol;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 158289551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).