(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

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Related Compounds

(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
CID 2386763
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 2421412
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[(3-chlorophenyl)sulfonylamino]acetate
CID 2467851
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(benzenesulfonamido)propanoate
CID 16281361
Ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate
CID 73505245
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2110219
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2500386
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16278513
methyl 4-(N-(2-(2-(4-fluorophenyl)thiazol-4-yl)ethyl)sulfamoyl)benzoate
CID 71796463
Ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]ethanoate
CID 135397734
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate
CID 2118237
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-(benzenesulfonamido)acetate
CID 4797377

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).