N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

C20H18ClN3O3S — CID 101339646

IUPACN-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@H]3CO)sc2c1
InChIInChI=1S/C20H18ClN3O3S/c1-10-3-2-4-14(21)17(10)23-18(26)11-5-6-15-16(8-11)28-20(22-15)24-19(27)13-7-12(13)9-25/h2-6,8,12-13,25H,7,9H2,1H3,(H,23,26)(H,22,24,27)/t12-,13+/m0/s1
InChIKeyBZYZDQJLCCLWKI-QWHCGFSZSA-N
MW415.90 g/mol
LogP4.08
Rot. Bonds5

About N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 101339646) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID101339646
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@H]3CO)sc2c1
InChIInChI=1S/C20H18ClN3O3S/c1-10-3-2-4-14(21)17(10)23-18(26)11-5-6-15-16(8-11)28-20(22-15)24-19(27)13-7-12(13)9-25/h2-6,8,12-13,25H,7,9H2,1H3,(H,23,26)(H,22,24,27)/t12-,13+/m0/s1
InChIKeyBZYZDQJLCCLWKI-QWHCGFSZSA-N
XLogP4.08
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
CID 22634155
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 54133327
N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634300
N-(2-chloro-6-methylphenyl)-2-[[(1S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 56984772
2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 4609257
2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634533
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-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 138504798
N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634136
2-[(2-chloro-4-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634251
methyl 4-[[[6-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoate
CID 54500440

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (CID 101339646) is N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@H]3CO)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is BZYZDQJLCCLWKI-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-10-3-2-4-14(21)17(10)23-18(26)11-5-6-15-16(8-11)28-20(22-15)24-19(27)13-7-12(13)9-25/h2-6,8,12-13,25H,7,9H2,1H3,(H,23,26)(H,22,24,27)/t12-,13+/m0/s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 101339646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).