4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

C12H9NO3S2 — CID 2203904

IUPAC4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S
InChIInChI=1S/C12H9NO3S2/c1-13-10(14)9(18-12(13)17)6-7-2-4-8(5-3-7)11(15)16/h2-6H,1H3,(H,15,16)/b9-6-
InChIKeyIAJZJHABLIYZOZ-TWGQIWQCSA-N
MW279.34 g/mol
LogP2.22
Rot. Bonds2

About 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 2203904) has the molecular formula C12H9NO3S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID2203904
Molecular FormulaC12H9NO3S2
Molecular Weight279.34 g/mol
Exact Mass279.00
IUPAC Name4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S
InChIInChI=1S/C12H9NO3S2/c1-13-10(14)9(18-12(13)17)6-7-2-4-8(5-3-7)11(15)16/h2-6H,1H3,(H,15,16)/b9-6-
InChIKeyIAJZJHABLIYZOZ-TWGQIWQCSA-N
XLogP2.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 3235649
4-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
(Z)-4-((2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 6245483
2-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 2826383
sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71456960
4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 155698952
4-[(Z)-[3-(carboxymethyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1549796
4-[(Z)-[3-[(1R)-2-hydroxy-1-methyl-2-oxo-ethyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1585692
4-[(E)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1778937
3-[(Z)-[3-[(1R)-2-hydroxy-1-methyl-2-oxo-ethyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic acid
CID 145974967
4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1201238
methyl 4-[(Z)-(4-oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]benzoate
CID 1204564

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 2203904) is 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is CN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S.
What is the InChIKey of 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is IAJZJHABLIYZOZ-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H9NO3S2/c1-13-10(14)9(18-12(13)17)6-7-2-4-8(5-3-7)11(15)16/h2-6H,1H3,(H,15,16)/b9-6-.
What are the key properties of 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 2203904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).