N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide

C22H19ClN4O2S — CID 22634136

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Cc3cccn3C)sc2c1
InChIInChI=1S/C22H19ClN4O2S/c1-13-5-3-7-16(23)20(13)26-21(29)14-8-9-17-18(11-14)30-22(24-17)25-19(28)12-15-6-4-10-27(15)2/h3-11H,12H2,1-2H3,(H,26,29)(H,24,25,28)
InChIKeyITMHUAOAAIQXJQ-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.03
Rot. Bonds5

About N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634136) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634136
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Cc3cccn3C)sc2c1
InChIInChI=1S/C22H19ClN4O2S/c1-13-5-3-7-16(23)20(13)26-21(29)14-8-9-17-18(11-14)30-22(24-17)25-19(28)12-15-6-4-10-27(15)2/h3-11H,12H2,1-2H3,(H,26,29)(H,24,25,28)
InChIKeyITMHUAOAAIQXJQ-UHFFFAOYSA-N
XLogP5.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
2-[(2-chloro-4-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634251
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634519
N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
CID 22634155
N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide
CID 22634317
methyl 4-[[[6-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoate
CID 54500440
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 54133327
N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634420
N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634170
N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634300

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide (CID 22634136) is N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Cc3cccn3C)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ITMHUAOAAIQXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-13-5-3-7-16(23)20(13)26-21(29)14-8-9-17-18(11-14)30-22(24-17)25-19(28)12-15-6-4-10-27(15)2/h3-11H,12H2,1-2H3,(H,26,29)(H,24,25,28).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 438.94 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).