N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C23H22ClN3O4S — CID 16945634

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C23H22ClN3O4S/c1-30-15-9-6-13(7-10-15)21(28)27-23-26-20-16(4-3-5-19(20)32-23)22(29)25-17-12-14(24)8-11-18(17)31-2/h6-12,16H,3-5H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyLCSGJHBFGOIVCD-UHFFFAOYSA-N
MW471.97 g/mol
LogP5.12
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945634) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945634
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C23H22ClN3O4S/c1-30-15-9-6-13(7-10-15)21(28)27-23-26-20-16(4-3-5-19(20)32-23)22(29)25-17-12-14(24)8-11-18(17)31-2/h6-12,16H,3-5H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyLCSGJHBFGOIVCD-UHFFFAOYSA-N
XLogP5.12
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945625
N-(2,5-dimethoxyphenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947911
2-[(4-chlorobenzoyl)amino]-N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945465
(4S)-2-[(4-methoxybenzoyl)amino]-N-(2-methoxy-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 41007458
N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945839
2-(1,3-benzodioxole-5-carbonylamino)-N-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947762
N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945620
N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945657
methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
CID 16945610
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945568
(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40934815
2-[(4-chlorobenzoyl)amino]-N-(4-methoxy-3-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947467

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945634) is N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)Nc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is LCSGJHBFGOIVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-30-15-9-6-13(7-10-15)21(28)27-23-26-20-16(4-3-5-19(20)32-23)22(29)25-17-12-14(24)8-11-18(17)31-2/h6-12,16H,3-5H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 471.97 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).