[7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

C18H16ClN3O3S — CID 22634294

IUPAC[7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)O)sc3c2Cl)c(C)c1
InChIInChI=1S/C18H16ClN3O3S/c1-8-6-9(2)14(10(3)7-8)21-16(23)11-4-5-12-15(13(11)19)26-17(20-12)22-18(24)25/h4-7H,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyQPBMTMPNIGCVTD-UHFFFAOYSA-N
MW389.86 g/mol
LogP5.22
Rot. Bonds3

About [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

[7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 22634294) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID22634294
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name[7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)O)sc3c2Cl)c(C)c1
InChIInChI=1S/C18H16ClN3O3S/c1-8-6-9(2)14(10(3)7-8)21-16(23)11-4-5-12-15(13(11)19)26-17(20-12)22-18(24)25/h4-7H,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyQPBMTMPNIGCVTD-UHFFFAOYSA-N
XLogP5.22
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.86
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634532
[6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634271
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333
7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 150601996
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7193003
3,6-dichloro-N-(2,4,6-trimethylphenyl)pyridazine-4-carboxamide
CID 103606412
4-hydroxy-2-methyl-N-(2,4,6-trimethylphenyl)benzamide
CID 103863704
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4134437
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 7193033
2-[(2,4,6-trimethylphenyl)carbamoyl]benzoic acid
CID 2249172
N-(2-chloro-4,6-dimethylphenyl)-6-fluoro-2-methylquinoline-4-carboxamide
CID 108789682

Frequently Asked Questions

What is the IUPAC name of [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (CID 22634294) is [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)O)sc3c2Cl)c(C)c1.
What is the InChIKey of [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is QPBMTMPNIGCVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-8-6-9(2)14(10(3)7-8)21-16(23)11-4-5-12-15(13(11)19)26-17(20-12)22-18(24)25/h4-7H,1-3H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
[7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 389.86 g/mol, XLogP of 5.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 22634294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).