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

C21H17ClFN3O2S — CID 16945305

IUPAC2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H17ClFN3O2S/c22-15-11-13(9-10-16(15)23)24-20(28)14-7-4-8-17-18(14)25-21(29-17)26-19(27)12-5-2-1-3-6-12/h1-3,5-6,9-11,14H,4,7-8H2,(H,24,28)(H,25,26,27)
InChIKeyGZZOZMMTPJUXIO-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.25
Rot. Bonds4

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

2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945305) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945305
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC Name2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H17ClFN3O2S/c22-15-11-13(9-10-16(15)23)24-20(28)14-7-4-8-17-18(14)25-21(29-17)26-19(27)12-5-2-1-3-6-12/h1-3,5-6,9-11,14H,4,7-8H2,(H,24,28)(H,25,26,27)
InChIKeyGZZOZMMTPJUXIO-UHFFFAOYSA-N
XLogP5.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-benzamido-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40926076
N-(3,4-difluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945775
N-(3,4-dichlorophenyl)-2-[(4-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947266
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945484
2-[(4-chlorobenzoyl)amino]-N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945465
N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945479
2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945328
N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
2-benzamido-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945302
N-(3,4-dichlorophenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947900
2-benzamido-N-(2-carbamoylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945361
2-benzamido-N-(4-methoxy-3-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947149

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945305) is 2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is O=C(Nc1nc2c(s1)CCCC2C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is GZZOZMMTPJUXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c22-15-11-13(9-10-16(15)23)24-20(28)14-7-4-8-17-18(14)25-21(29-17)26-19(27)12-5-2-1-3-6-12/h1-3,5-6,9-11,14H,4,7-8H2,(H,24,28)(H,25,26,27).
What are the key properties of 2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).