N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C21H19ClN2O2S — CID 113203078

IUPACN-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)C2CCc3nc(-c4ccccc4)sc3C2)cc1Cl
InChIInChI=1S/C21H19ClN2O2S/c1-26-18-10-8-15(12-16(18)22)23-20(25)14-7-9-17-19(11-14)27-21(24-17)13-5-3-2-4-6-13/h2-6,8,10,12,14H,7,9,11H2,1H3,(H,23,25)
InChIKeyGLTVAEQGQWSTQC-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.22
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203078) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203078
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)C2CCc3nc(-c4ccccc4)sc3C2)cc1Cl
InChIInChI=1S/C21H19ClN2O2S/c1-26-18-10-8-15(12-16(18)22)23-20(25)14-7-9-17-19(11-14)27-21(24-17)13-5-3-2-4-6-13/h2-6,8,10,12,14H,7,9,11H2,1H3,(H,23,25)
InChIKeyGLTVAEQGQWSTQC-UHFFFAOYSA-N
XLogP5.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 113203096
N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203066
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
N-(3,4-dimethoxyphenyl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680789
N-(5-chloro-2-methoxyphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203215
N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203482
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035
N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203432
N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203510
N-(4-cyanophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203517
N-(3-methylbutyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203048
N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide
CID 110859512

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203078) is N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is COc1ccc(NC(=O)C2CCc3nc(-c4ccccc4)sc3C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is GLTVAEQGQWSTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-26-18-10-8-15(12-16(18)22)23-20(25)14-7-9-17-19(11-14)27-21(24-17)13-5-3-2-4-6-13/h2-6,8,10,12,14H,7,9,11H2,1H3,(H,23,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 398.92 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).