N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C22H17ClN4O2S2 — CID 16945484

IUPACN-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)Nc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O2S2/c23-13-10-8-12(9-11-13)19(28)26-22-25-18-14(4-3-7-17(18)31-22)20(29)27-21-24-15-5-1-2-6-16(15)30-21/h1-2,5-6,8-11,14H,3-4,7H2,(H,24,27,29)(H,25,26,28)
InChIKeyBRGJOEKAGCKRJY-UHFFFAOYSA-N
MW468.99 g/mol
LogP5.72
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945484) has the molecular formula C22H17ClN4O2S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945484
Molecular FormulaC22H17ClN4O2S2
Molecular Weight468.99 g/mol
Exact Mass468.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)Nc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O2S2/c23-13-10-8-12(9-11-13)19(28)26-22-25-18-14(4-3-7-17(18)31-22)20(29)27-21-24-15-5-1-2-6-16(15)30-21/h1-2,5-6,8-11,14H,3-4,7H2,(H,24,27,29)(H,25,26,28)
InChIKeyBRGJOEKAGCKRJY-UHFFFAOYSA-N
XLogP5.72
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945328
2-benzamido-N-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947134
2-[(4-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945394
2-[(4-chlorobenzoyl)amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947395
2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945305
N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945479
2-[(4-chlorobenzoyl)amino]-N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945465
2-[(4-chlorobenzoyl)amino]-N,N-diethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945366
N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945634
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947613
2-benzamido-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945302
4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945509

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945484) is N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is O=C(Nc1nc2c(s1)CCCC2C(=O)Nc1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is BRGJOEKAGCKRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S2/c23-13-10-8-12(9-11-13)19(28)26-22-25-18-14(4-3-7-17(18)31-22)20(29)27-21-24-15-5-1-2-6-16(15)30-21/h1-2,5-6,8-11,14H,3-4,7H2,(H,24,27,29)(H,25,26,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).