N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

C19H17ClN4O2S — CID 22634116

IUPACN-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1
InChIInChI=1S/C19H17ClN4O2S/c1-10-3-2-4-13(20)16(10)23-17(25)11-5-8-14-15(9-11)27-19(22-14)24-18(26)21-12-6-7-12/h2-5,8-9,12H,6-7H2,1H3,(H,23,25)(H2,21,22,24,26)
InChIKeyDMIVJAMGJIKWII-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.79
Rot. Bonds4

About N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634116) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID22634116
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1
InChIInChI=1S/C19H17ClN4O2S/c1-10-3-2-4-13(20)16(10)23-17(25)11-5-8-14-15(9-11)27-19(22-14)24-18(26)21-12-6-7-12/h2-5,8-9,12H,6-7H2,1H3,(H,23,25)(H2,21,22,24,26)
InChIKeyDMIVJAMGJIKWII-UHFFFAOYSA-N
XLogP4.79
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-({6-[(2-hydroxyethyl)amino]pyridin-2-yl}amino)-1,3-benzothiazole-6-carboxamide
CID 9933645
6-N-(2-chloro-6-methylphenyl)-2-N-cyclopropane-1,3-benzothiazole-2,6-dicarboxamide
CID 17960401
N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide
CID 23646368
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
2-{6-Methyl-2-[(tetrahydro-furan-2-ylmethyl)-amino]-pyrimidin-4-ylamino}-benzothiazole-6-carboxylic acid (2-chloro-6-methyl-phenyl)-amide
CID 44320769
N-(2-chloro-6-methylphenyl)-2-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carboxamide
CID 44320829
N-(2-chloro-6-methylphenyl)-2-[[4-[[4-(methylamino)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-benzothiazole-6-carboxamide
CID 44321361
N-[6-(piperidin-1-ylcarbonyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 1160385
Bms-243117
CID 9823235
2-{3-[2-(1-Methyl-pyrrolidin-2-yl)-ethyl]-ureido}-benzothiazole-6-carboxylic acid (2-chloro-6-methyl-phenyl)-amide
CID 10073515
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011635
2-(3-Cyclopropyl-ureido)-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634103

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (CID 22634116) is N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is DMIVJAMGJIKWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-10-3-2-4-13(20)16(10)23-17(25)11-5-8-14-15(9-11)27-19(22-14)24-18(26)21-12-6-7-12/h2-5,8-9,12H,6-7H2,1H3,(H,23,25)(H2,21,22,24,26).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-(cyclopropylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).