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

C17H15N3O3S2 — CID 3869178

IUPAC2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1SCC(=O)N1NC(=S)Nc1ccccc1
InChIInChI=1S/C17H15N3O3S2/c21-14-10-25-15(12-8-4-5-9-13(12)16(22)23)20(14)19-17(24)18-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,22,23)(H2,18,19,24)
InChIKeyPUKJUBTVFYYZAW-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.86
Rot. Bonds4

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

2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid (PubChem CID 3869178) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid
PubChem CID3869178
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1SCC(=O)N1NC(=S)Nc1ccccc1
InChIInChI=1S/C17H15N3O3S2/c21-14-10-25-15(12-8-4-5-9-13(12)16(22)23)20(14)19-17(24)18-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,22,23)(H2,18,19,24)
InChIKeyPUKJUBTVFYYZAW-UHFFFAOYSA-N
XLogP2.86
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.86
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

4-(3-(Phenylcarbamoyl)thiazolidin-2-yl)benzoic acid
CID 76145099
2-[[(3-Fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid
CID 13337532
1-(2-Carboxybenzoyl)-2-methyl-4-phenyl-3-thiosemicarbazide
CID 12881173
2-[(Phenylcarbamothioylamino)carbamoyl]benzoic acid
CID 13337496
2-[[(4-Methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
Azane;2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
CID 13337498
2-Benzyl-1-(2-carboxybenzoyl)-4-phenyl-3-thiosemicarbazide
CID 13337512
2-[[[Methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid
CID 13337623
Potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate
CID 23704508
2-[Amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
CID 88746550
1-(2-Carboxybenzoyl)-2-methyl-4-phenyl-3-thiosemicarbazide, ammonium salt
CID 131712306
3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid
CID 166839996

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid?
The IUPAC name of 2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid (CID 3869178) is 2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid.
What is the SMILES notation for 2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid?
The canonical SMILES for 2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid is O=C(O)c1ccccc1C1SCC(=O)N1NC(=S)Nc1ccccc1.
What is the InChIKey of 2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid?
The InChIKey is PUKJUBTVFYYZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c21-14-10-25-15(12-8-4-5-9-13(12)16(22)23)20(14)19-17(24)18-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,22,23)(H2,18,19,24).
What are the key properties of 2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid?
2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(phenylcarbamothioylamino)-1,3-thiazolidin-2-yl]benzoic acid is sourced from PubChem (CID 3869178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).