(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate

C23H17Cl2N3O4S2 — CID 25047830

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C23H17Cl2N3O4S2/c24-15-6-8-17(9-7-15)28-34(30,31)19-10-11-21(25)20(12-19)22(29)32-13-18-14-33-23(27-18)26-16-4-2-1-3-5-16/h1-12,14,28H,13H2,(H,26,27)
InChIKeyVHLSECRZIHUOQG-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.35
Rot. Bonds8

About (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate

(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate (PubChem CID 25047830) has the molecular formula C23H17Cl2N3O4S2 and a molecular weight of 534.45 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
PubChem CID25047830
Molecular FormulaC23H17Cl2N3O4S2
Molecular Weight534.45 g/mol
Exact Mass533.00
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C23H17Cl2N3O4S2/c24-15-6-8-17(9-7-15)28-34(30,31)19-10-11-21(25)20(12-19)22(29)32-13-18-14-33-23(27-18)26-16-4-2-1-3-5-16/h1-12,14,28H,13H2,(H,26,27)
InChIKeyVHLSECRZIHUOQG-UHFFFAOYSA-N
XLogP6.35
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25048641
(2-anilino-1,3-thiazol-4-yl)methyl 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
CID 25045576
(2-anilino-1,3-thiazol-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 25044147
(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 23791262
2-O-[(2-anilino-1,3-thiazol-4-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505350
(2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
CID 25039579
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25035893
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518384
(2-anilino-1,3-thiazol-4-yl)methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
CID 25045126
1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
CID 25040897
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960

Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate (CID 25047830) is (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate is O=C(OCc1csc(Nc2ccccc2)n1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate?
The InChIKey is VHLSECRZIHUOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O4S2/c24-15-6-8-17(9-7-15)28-34(30,31)19-10-11-21(25)20(12-19)22(29)32-13-18-14-33-23(27-18)26-16-4-2-1-3-5-16/h1-12,14,28H,13H2,(H,26,27).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate?
(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate has a molecular weight of 534.45 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25047830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).