[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C17H20N2O3S — CID 4780796

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C17H20N2O3S/c1-11-4-2-3-5-13(11)19-16(20)9-22-17(21)12-6-7-14-15(8-12)23-10-18-14/h6-8,10-11,13H,2-5,9H2,1H3,(H,19,20)
InChIKeyZGINETMJQLQATH-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.15
Rot. Bonds4

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4780796) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID4780796
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C17H20N2O3S/c1-11-4-2-3-5-13(11)19-16(20)9-22-17(21)12-6-7-14-15(8-12)23-10-18-14/h6-8,10-11,13H,2-5,9H2,1H3,(H,19,20)
InChIKeyZGINETMJQLQATH-UHFFFAOYSA-N
XLogP3.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate 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 [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 4780796) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is CC1CCCCC1NC(=O)COC(=O)c1ccc2ncsc2c1.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is ZGINETMJQLQATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-4-2-3-5-13(11)19-16(20)9-22-17(21)12-6-7-14-15(8-12)23-10-18-14/h6-8,10-11,13H,2-5,9H2,1H3,(H,19,20).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4780796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).