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

C24H19ClFN3O4S2 — CID 23791262

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(Nc3ccccc3)n2)c1
InChIInChI=1S/C24H19ClFN3O4S2/c1-29(19-9-7-16(26)8-10-19)35(31,32)20-11-12-22(25)21(13-20)23(30)33-14-18-15-34-24(28-18)27-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,27,28)
InChIKeyRTXPHHPNBBWSDN-UHFFFAOYSA-N
MW532.02 g/mol
LogP5.86
Rot. Bonds8

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

(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 23791262) has the molecular formula C24H19ClFN3O4S2 and a molecular weight of 532.02 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID23791262
Molecular FormulaC24H19ClFN3O4S2
Molecular Weight532.02 g/mol
Exact Mass531.05
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(Nc3ccccc3)n2)c1
InChIInChI=1S/C24H19ClFN3O4S2/c1-29(19-9-7-16(26)8-10-19)35(31,32)20-11-12-22(25)21(13-20)23(30)33-14-18-15-34-24(28-18)27-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,27,28)
InChIKeyRTXPHHPNBBWSDN-UHFFFAOYSA-N
XLogP5.86
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 23791262) is (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(Nc3ccccc3)n2)c1.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is RTXPHHPNBBWSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O4S2/c1-29(19-9-7-16(26)8-10-19)35(31,32)20-11-12-22(25)21(13-20)23(30)33-14-18-15-34-24(28-18)27-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,27,28).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 532.02 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 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-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 23791262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).