3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C12H10N2O4S2 — CID 93020293

IUPAC3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@H]1SC(=S)NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H10N2O4S2/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-2-6(4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)/t8-/m1/s1
InChIKeyYKEADSALOCFDCF-MRVPVSSYSA-N
MW310.36 g/mol
LogP1.23
Rot. Bonds4

About 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 93020293) has the molecular formula C12H10N2O4S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID93020293
Molecular FormulaC12H10N2O4S2
Molecular Weight310.36 g/mol
Exact Mass310.01
IUPAC Name3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@H]1SC(=S)NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H10N2O4S2/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-2-6(4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)/t8-/m1/s1
InChIKeyYKEADSALOCFDCF-MRVPVSSYSA-N
XLogP1.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 25220247
N-(3-methylphenyl)-2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 51674371
(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid
CID 52898492
2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
CID 25220301
4-chloro-3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 93020289
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
N-(4-chlorophenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 25220255
N-(4-chlorophenyl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020224
N-(1H-indol-5-yl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020330
2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxyphenyl)acetamide
CID 7066089
4-[[2-[(2E,5S)-2-[(Z)-1-(3-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135933076
2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 93020323

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 93020293) is 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is O=C(C[C@H]1SC(=S)NC1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is YKEADSALOCFDCF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H10N2O4S2/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-2-6(4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)/t8-/m1/s1.
What are the key properties of 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 310.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 93020293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).