3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide

C20H15ClN2OS2 — CID 980427

IUPAC3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc(Cc2cnc(NC(=O)c3sc4ccccc4c3Cl)s2)c1
InChIInChI=1S/C20H15ClN2OS2/c1-12-5-4-6-13(9-12)10-14-11-22-20(25-14)23-19(24)18-17(21)15-7-2-3-8-16(15)26-18/h2-9,11H,10H2,1H3,(H,22,23,24)
InChIKeyHIKYEPDYGGBYOU-UHFFFAOYSA-N
MW398.94 g/mol
LogP6.16
Rot. Bonds4

About 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 980427) has the molecular formula C20H15ClN2OS2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID980427
Molecular FormulaC20H15ClN2OS2
Molecular Weight398.94 g/mol
Exact Mass398.03
IUPAC Name3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc(Cc2cnc(NC(=O)c3sc4ccccc4c3Cl)s2)c1
InChIInChI=1S/C20H15ClN2OS2/c1-12-5-4-6-13(9-12)10-14-11-22-20(25-14)23-19(24)18-17(21)15-7-2-3-8-16(15)26-18/h2-9,11H,10H2,1H3,(H,22,23,24)
InChIKeyHIKYEPDYGGBYOU-UHFFFAOYSA-N
XLogP6.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 23791817
5-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 17423794
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17404860
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 3144222
4-bromo-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 2130333
2-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4212019
2-(2,6-dichlorophenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 7535969
3-(2-chlorophenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2873182
2-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 4969220
1-fluoro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 167862447
N-(5-benzyl-1,3-thiazol-2-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 16562126
2,4-difluoro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 7535959

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 980427) is 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide is Cc1cccc(Cc2cnc(NC(=O)c3sc4ccccc4c3Cl)s2)c1.
What is the InChIKey of 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is HIKYEPDYGGBYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS2/c1-12-5-4-6-13(9-12)10-14-11-22-20(25-14)23-19(24)18-17(21)15-7-2-3-8-16(15)26-18/h2-9,11H,10H2,1H3,(H,22,23,24).
What are the key properties of 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 398.94 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 980427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).