(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate

C24H20N2O4S2 — CID 25039398

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)OCc3csc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C24H20N2O4S2/c1-17-10-12-20(13-11-17)26-32(28,29)22-9-5-8-19(14-22)24(27)30-15-21-16-31-23(25-21)18-6-3-2-4-7-18/h2-14,16,26H,15H2,1H3
InChIKeyVBEJKBZKJZMGTG-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.28
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 25039398) has the molecular formula C24H20N2O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID25039398
Molecular FormulaC24H20N2O4S2
Molecular Weight464.57 g/mol
Exact Mass464.09
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)OCc3csc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C24H20N2O4S2/c1-17-10-12-20(13-11-17)26-32(28,29)22-9-5-8-19(14-22)24(27)30-15-21-16-31-23(25-21)18-6-3-2-4-7-18/h2-14,16,26H,15H2,1H3
InChIKeyVBEJKBZKJZMGTG-UHFFFAOYSA-N
XLogP5.28
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(2-chlorophenyl)sulfamoyl]benzoate
CID 25038213
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25035893
(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25048641
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
CID 25041751
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate
CID 18203452
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 30811015
(5-methyl-1,2-oxazol-3-yl)methyl 3-(benzenesulfonamido)benzoate
CID 8015603
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate (CID 25039398) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)OCc3csc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is VBEJKBZKJZMGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-17-10-12-20(13-11-17)26-32(28,29)22-9-5-8-19(14-22)24(27)30-15-21-16-31-23(25-21)18-6-3-2-4-7-18/h2-14,16,26H,15H2,1H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 464.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25039398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).