4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid

C16H21NO3S — CID 42814613

IUPAC4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCc1cccc(C2SCC(=O)N2C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-10(2)7-13(16(19)20)17-14(18)9-21-15(17)12-6-4-5-11(3)8-12/h4-6,8,10,13,15H,7,9H2,1-3H3,(H,19,20)
InChIKeyVFSHUSQOLSCXOD-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.07
Rot. Bonds5

About 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid

4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 42814613) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid
PubChem CID42814613
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCc1cccc(C2SCC(=O)N2C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-10(2)7-13(16(19)20)17-14(18)9-21-15(17)12-6-4-5-11(3)8-12/h4-6,8,10,13,15H,7,9H2,1-3H3,(H,19,20)
InChIKeyVFSHUSQOLSCXOD-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid
CID 42795852
N-ethyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanamide
CID 42815580
(2R)-2-(3-methylphenyl)-3-[2-(propan-2-ylamino)ethyl]-1,3-thiazolidin-4-one
CID 93072504
N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylpentanamide
CID 42814985
2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methyl-N-(2-methylpropyl)pentanamide
CID 42816311
3-(4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)-2-(2-methylphenyl)-1,3-thiazolidin-4-one
CID 42815141
N-[(4-fluorophenyl)methyl]-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 42814453
2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 71589156
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 145366980
2-(2,4-difluorophenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one
CID 42815121
N-ethyl-2-methoxy-N-[2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 42815353
2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one
CID 42814998

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid?
The IUPAC name of 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid (CID 42814613) is 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid is Cc1cccc(C2SCC(=O)N2C(CC(C)C)C(=O)O)c1.
What is the InChIKey of 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid?
The InChIKey is VFSHUSQOLSCXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10(2)7-13(16(19)20)17-14(18)9-21-15(17)12-6-4-5-11(3)8-12/h4-6,8,10,13,15H,7,9H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid?
4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 307.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 42814613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).