(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C21H21FN2O4S3 — CID 4856749

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H21FN2O4S3/c1-29-12-11-18(24-31(26,27)19-10-6-5-9-17(19)22)21(25)28-13-16-14-30-20(23-16)15-7-3-2-4-8-15/h2-10,14,18,24H,11-13H2,1H3
InChIKeyWBKHDHOOUNUXTA-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.09
Rot. Bonds10

About (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 4856749) has the molecular formula C21H21FN2O4S3 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID4856749
Molecular FormulaC21H21FN2O4S3
Molecular Weight480.61 g/mol
Exact Mass480.06
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H21FN2O4S3/c1-29-12-11-18(24-31(26,27)19-10-6-5-9-17(19)22)21(25)28-13-16-14-30-20(23-16)15-7-3-2-4-8-15/h2-10,14,18,24H,11-13H2,1H3
InChIKeyWBKHDHOOUNUXTA-UHFFFAOYSA-N
XLogP4.09
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 4856749) is (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is WBKHDHOOUNUXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S3/c1-29-12-11-18(24-31(26,27)19-10-6-5-9-17(19)22)21(25)28-13-16-14-30-20(23-16)15-7-3-2-4-8-15/h2-10,14,18,24H,11-13H2,1H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 480.61 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4856749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).