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

C21H17ClN4O3S — CID 22634450

IUPACN-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCc3ccco3)sc2c1
InChIInChI=1S/C21H17ClN4O3S/c1-12-4-2-6-15(22)18(12)25-19(27)13-7-8-16-17(10-13)30-21(24-16)26-20(28)23-11-14-5-3-9-29-14/h2-10H,11H2,1H3,(H,25,27)(H2,23,24,26,28)
InChIKeyLRYNHQFSDOVYAN-UHFFFAOYSA-N
MW440.91 g/mol
LogP5.43
Rot. Bonds5

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

N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634450) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID22634450
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC NameN-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCc3ccco3)sc2c1
InChIInChI=1S/C21H17ClN4O3S/c1-12-4-2-6-15(22)18(12)25-19(27)13-7-8-16-17(10-13)30-21(24-16)26-20(28)23-11-14-5-3-9-29-14/h2-10H,11H2,1H3,(H,25,27)(H2,23,24,26,28)
InChIKeyLRYNHQFSDOVYAN-UHFFFAOYSA-N
XLogP5.43
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (CID 22634450) is N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCc3ccco3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is LRYNHQFSDOVYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-12-4-2-6-15(22)18(12)25-19(27)13-7-8-16-17(10-13)30-21(24-16)26-20(28)23-11-14-5-3-9-29-14/h2-10H,11H2,1H3,(H,25,27)(H2,23,24,26,28).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 5.43, 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-(furan-2-ylmethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).