3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid

C11H10N2O3S — CID 1209199

IUPAC3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESCN1C(=O)CS/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C11H10N2O3S/c1-13-9(14)6-17-11(13)12-8-4-2-3-7(5-8)10(15)16/h2-5H,6H2,1H3,(H,15,16)/b12-11-
InChIKeyVPIAMVJQJJHOFF-QXMHVHEDSA-N
MW250.28 g/mol
LogP1.58
Rot. Bonds2

About 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid

3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid (PubChem CID 1209199) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
PubChem CID1209199
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESCN1C(=O)CS/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C11H10N2O3S/c1-13-9(14)6-17-11(13)12-8-4-2-3-7(5-8)10(15)16/h2-5H,6H2,1H3,(H,15,16)/b12-11-
InChIKeyVPIAMVJQJJHOFF-QXMHVHEDSA-N
XLogP1.58
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-((3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene)amino)benzoic acid
CID 1354855
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
4-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052597
3-(4-Oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135410707
3-(5,5-Bis-hydroxymethyl-4-oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135443214
3-({3-Ethyl-2-[(Z)-ethylimino]-4-oxo-[1,3]thiazinane-6-carbonyl}-amino)-benzoic acid
CID 649595
3-{[(2E,5Z)-5-(4-hydroxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 1854503
3-((E)-((Z)-5-(4-(dimethylamino)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 7479510
3-((z)-((z)-5-(4-Fluorobenzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 18846250
3-[[(5Z)-3-ethyl-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846293
3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846386
3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71818877

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The IUPAC name of 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid (CID 1209199) is 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The canonical SMILES for 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid is CN1C(=O)CS/C1=N\c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The InChIKey is VPIAMVJQJJHOFF-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-13-9(14)6-17-11(13)12-8-4-2-3-7(5-8)10(15)16/h2-5H,6H2,1H3,(H,15,16)/b12-11-.
What are the key properties of 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid has a molecular weight of 250.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid is sourced from PubChem (CID 1209199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).