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

C20H18ClN3O2S — CID 22634530

IUPACN-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)CC3CC3)sc2c1
InChIInChI=1S/C20H18ClN3O2S/c1-11-3-2-4-14(21)18(11)24-19(26)13-7-8-15-16(10-13)27-20(22-15)23-17(25)9-12-5-6-12/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyXWRIFMQHUZOFGU-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.25
Rot. Bonds5

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

N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634530) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634530
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)CC3CC3)sc2c1
InChIInChI=1S/C20H18ClN3O2S/c1-11-3-2-4-14(21)18(11)24-19(26)13-7-8-15-16(10-13)27-20(22-15)23-17(25)9-12-5-6-12/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyXWRIFMQHUZOFGU-UHFFFAOYSA-N
XLogP5.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide (CID 22634530) is N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)CC3CC3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is XWRIFMQHUZOFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-11-3-2-4-14(21)18(11)24-19(26)13-7-8-15-16(10-13)27-20(22-15)23-17(25)9-12-5-6-12/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[(2-cyclopropylacetyl)amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).