2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid

C18H17N3O3S2 — CID 3814902

IUPAC2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid
SMILESCc1ccccc1NC(=S)NN1C(=O)CSC1c1ccccc1C(=O)O
InChIInChI=1S/C18H17N3O3S2/c1-11-6-2-5-9-14(11)19-18(25)20-21-15(22)10-26-16(21)12-7-3-4-8-13(12)17(23)24/h2-9,16H,10H2,1H3,(H,23,24)(H2,19,20,25)
InChIKeyJVWYMLYQOXHMDQ-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.17
Rot. Bonds4

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

2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid (PubChem CID 3814902) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid
PubChem CID3814902
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid
SMILESCc1ccccc1NC(=S)NN1C(=O)CSC1c1ccccc1C(=O)O
InChIInChI=1S/C18H17N3O3S2/c1-11-6-2-5-9-14(11)19-18(25)20-21-15(22)10-26-16(21)12-7-3-4-8-13(12)17(23)24/h2-9,16H,10H2,1H3,(H,23,24)(H2,19,20,25)
InChIKeyJVWYMLYQOXHMDQ-UHFFFAOYSA-N
XLogP3.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid
CID 3869178
1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea
CID 1274730
2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 6979612
1-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]-3-phenylthiourea
CID 1268838
1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid
CID 59652075
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methylphenyl)benzamide
CID 1245454
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
(2S)-2-chloro-N-[2-[(2R)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylacetamide
CID 93123942
1,3-bis[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]thiourea
CID 14145607
N-[2-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-methylbenzamide
CID 93125698
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
2-methyl-N-[3-(4-oxo-3-phenyl-1,3-thiazolidin-2-yl)phenyl]benzamide
CID 42804082

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid?
The IUPAC name of 2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid (CID 3814902) is 2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid?
The canonical SMILES for 2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid is Cc1ccccc1NC(=S)NN1C(=O)CSC1c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid?
The InChIKey is JVWYMLYQOXHMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-11-6-2-5-9-14(11)19-18(25)20-21-15(22)10-26-16(21)12-7-3-4-8-13(12)17(23)24/h2-9,16H,10H2,1H3,(H,23,24)(H2,19,20,25).
What are the key properties of 2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid?
2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid has a molecular weight of 387.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylphenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoic acid is sourced from PubChem (CID 3814902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).