N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C18H14ClN3O5S2 — CID 112813687

IUPACN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccc(-c2csc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)n2)cc1Cl
InChIInChI=1S/C18H14ClN3O5S2/c1-22-14-5-4-11(8-16(14)27-18(22)23)29(24,25)21-17-20-13(9-28-17)10-3-6-15(26-2)12(19)7-10/h3-9H,1-2H3,(H,20,21)
InChIKeyZQALHANAJJBCSX-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.72
Rot. Bonds5

About N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 112813687) has the molecular formula C18H14ClN3O5S2 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID112813687
Molecular FormulaC18H14ClN3O5S2
Molecular Weight451.91 g/mol
Exact Mass451.01
IUPAC NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccc(-c2csc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)n2)cc1Cl
InChIInChI=1S/C18H14ClN3O5S2/c1-22-14-5-4-11(8-16(14)27-18(22)23)29(24,25)21-17-20-13(9-28-17)10-3-6-15(26-2)12(19)7-10/h3-9H,1-2H3,(H,20,21)
InChIKeyZQALHANAJJBCSX-UHFFFAOYSA-N
XLogP3.72
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Related Compounds

6-(2-hydrazinyl-1,3-thiazol-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116967996
3,4-dimethoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 20962046
6-[2-(cyclopropylmethylamino)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
CID 154843667
4-chloro-N-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 3009168
6-(2-amino-1,3-thiazol-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 28913193
3-methyl-6-[2-(3-methylanilino)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-one
CID 47092547
3-chloro-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-methoxybenzenesulfonamide
CID 46346405
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 17321933
6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
CID 82090470
N-(4-chloro-3-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 70124119
4-(3-chloro-4-methoxyphenyl)-N-cyclopropyl-1,3-thiazol-2-amine
CID 8750909
N-(2-chloro-4-fluorophenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713207

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 112813687) is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is COc1ccc(-c2csc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)n2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is ZQALHANAJJBCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S2/c1-22-14-5-4-11(8-16(14)27-18(22)23)29(24,25)21-17-20-13(9-28-17)10-3-6-15(26-2)12(19)7-10/h3-9H,1-2H3,(H,20,21).
What are the key properties of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 451.91 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 112813687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).