2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

C24H22N4O2S — CID 22634489

IUPAC2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)Nc4ccccc4)sc3c2)c(C)c1
InChIInChI=1S/C24H22N4O2S/c1-14-11-15(2)21(16(3)12-14)27-22(29)17-9-10-19-20(13-17)31-24(26-19)28-23(30)25-18-7-5-4-6-8-18/h4-13H,1-3H3,(H,27,29)(H2,25,26,28,30)
InChIKeyUIIPZCQZMVEWSM-UHFFFAOYSA-N
MW430.53 g/mol
LogP6.12
Rot. Bonds4

About 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634489) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634489
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)Nc4ccccc4)sc3c2)c(C)c1
InChIInChI=1S/C24H22N4O2S/c1-14-11-15(2)21(16(3)12-14)27-22(29)17-9-10-19-20(13-17)31-24(26-19)28-23(30)25-18-7-5-4-6-8-18/h4-13H,1-3H3,(H,27,29)(H2,25,26,28,30)
InChIKeyUIIPZCQZMVEWSM-UHFFFAOYSA-N
XLogP6.12
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Benzamide, N-2-benzothiazolyl-4-nitro-
CID 215271
Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-2-Benzothiazolylbenzeneacetamide
CID 591403
N-Benzothiazol-2-yl-benzamide
CID 689669
Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 2155389
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxamide
CID 8892653
N-(6-methylbenzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 739615
Iwp-2
CID 2155128
6-N-(2-chloro-6-methylphenyl)-2-N-cyclopropane-1,3-benzothiazole-2,6-dicarboxamide
CID 17960401
4-{2-Amino-4-Methyl-3-[2-(Methylamino)-1,3-Benzothiazol-6-Yl]benzoyl}-1-Methyl-2,5-Diphenyl-1,2-Dihydro-3h-Pyrazol-3-One
CID 86583044

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634489) is 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)Nc4ccccc4)sc3c2)c(C)c1.
What is the InChIKey of 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is UIIPZCQZMVEWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-14-11-15(2)21(16(3)12-14)27-22(29)17-9-10-19-20(13-17)31-24(26-19)28-23(30)25-18-7-5-4-6-8-18/h4-13H,1-3H3,(H,27,29)(H2,25,26,28,30).
What are the key properties of 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 6.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).