(4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one

C18H17NO4S — CID 162404433

IUPAC(4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCc1ccc([C@H]2C(=O)N(C)S(=O)(=O)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H17NO4S/c1-12-8-10-13(11-9-12)15-17(24(22,23)19(2)18(15)21)16(20)14-6-4-3-5-7-14/h3-11,15,17H,1-2H3/t15-,17+/m1/s1
InChIKeyCGGUXKHFCYIXMK-WBVHZDCISA-N
MW343.40 g/mol
LogP2.13
Rot. Bonds3

About (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one

(4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 162404433) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name(4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID162404433
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCc1ccc([C@H]2C(=O)N(C)S(=O)(=O)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H17NO4S/c1-12-8-10-13(11-9-12)15-17(24(22,23)19(2)18(15)21)16(20)14-6-4-3-5-7-14/h3-11,15,17H,1-2H3/t15-,17+/m1/s1
InChIKeyCGGUXKHFCYIXMK-WBVHZDCISA-N
XLogP2.13
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

[(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone
CID 7315258
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-methylphenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11151361
(4S,5R)-5-benzoyl-4-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 57333457
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
benzoic acid;4-methylbenzoic acid
CID 71272637
(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one
CID 132933854
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
2-benzoyl-4-methyl-1,4-thiazin-3-one
CID 134987118
[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 1481126
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one (CID 162404433) is (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one is Cc1ccc([C@H]2C(=O)N(C)S(=O)(=O)[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is CGGUXKHFCYIXMK-WBVHZDCISA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12-8-10-13(11-9-12)15-17(24(22,23)19(2)18(15)21)16(20)14-6-4-3-5-7-14/h3-11,15,17H,1-2H3/t15-,17+/m1/s1.
What are the key properties of (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one?
(4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 343.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 162404433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).