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

C22H19BrClN3O2S — CID 16945479

IUPACN-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCc1cc(NC(=O)C2CCCc3sc(NC(=O)c4ccc(Cl)cc4)nc32)ccc1Br
InChIInChI=1S/C22H19BrClN3O2S/c1-12-11-15(9-10-17(12)23)25-21(29)16-3-2-4-18-19(16)26-22(30-18)27-20(28)13-5-7-14(24)8-6-13/h5-11,16H,2-4H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyHZLKUIOCJKNLNB-UHFFFAOYSA-N
MW504.84 g/mol
LogP6.18
Rot. Bonds4

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

N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945479) has the molecular formula C22H19BrClN3O2S and a molecular weight of 504.84 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945479
Molecular FormulaC22H19BrClN3O2S
Molecular Weight504.84 g/mol
Exact Mass503.01
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCc1cc(NC(=O)C2CCCc3sc(NC(=O)c4ccc(Cl)cc4)nc32)ccc1Br
InChIInChI=1S/C22H19BrClN3O2S/c1-12-11-15(9-10-17(12)23)25-21(29)16-3-2-4-18-19(16)26-22(30-18)27-20(28)13-5-7-14(24)8-6-13/h5-11,16H,2-4H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyHZLKUIOCJKNLNB-UHFFFAOYSA-N
XLogP6.18
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.84
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorobenzoyl)amino]-N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945465
N-(3,4-difluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945775
(4R)-2-benzamido-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40926076
2-[(4-chlorobenzoyl)amino]-N-(4-methoxy-3-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947467
N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945620
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948081
2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945305
2-[(4-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945394
N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
2-[(4-chlorobenzoyl)amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947395
N-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945786
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945484

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945479) is N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is Cc1cc(NC(=O)C2CCCc3sc(NC(=O)c4ccc(Cl)cc4)nc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is HZLKUIOCJKNLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN3O2S/c1-12-11-15(9-10-17(12)23)25-21(29)16-3-2-4-18-19(16)26-22(30-18)27-20(28)13-5-7-14(24)8-6-13/h5-11,16H,2-4H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 504.84 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).