2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C15H12N4O4S2 — CID 25171598

IUPAC2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(-n2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)nn2)cc1
InChIInChI=1S/C15H12N4O4S2/c1-23-11-4-2-10(3-5-11)19-7-9(16-17-19)6-12-14(22)18(8-13(20)21)15(24)25-12/h2-7H,8H2,1H3,(H,20,21)/b12-6-
InChIKeyNJWSGEHNVIIZOE-SDQBBNPISA-N
MW376.42 g/mol
LogP1.56
Rot. Bonds5

About 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 25171598) has the molecular formula C15H12N4O4S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID25171598
Molecular FormulaC15H12N4O4S2
Molecular Weight376.42 g/mol
Exact Mass376.03
IUPAC Name2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(-n2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)nn2)cc1
InChIInChI=1S/C15H12N4O4S2/c1-23-11-4-2-10(3-5-11)19-7-9(16-17-19)6-12-14(22)18(8-13(20)21)15(24)25-12/h2-7H,8H2,1H3,(H,20,21)/b12-6-
InChIKeyNJWSGEHNVIIZOE-SDQBBNPISA-N
XLogP1.56
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 25170973
2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17129594
2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 174918304
2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 163891595
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54200355
2-[(5E)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58454911
3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3537593
2-[4-oxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2909170
2-[(5E)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126338285
2-[4-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]acetic acid
CID 27425690

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 25171598) is 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1ccc(-n2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)nn2)cc1.
What is the InChIKey of 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is NJWSGEHNVIIZOE-SDQBBNPISA-N. The full InChI is InChI=1S/C15H12N4O4S2/c1-23-11-4-2-10(3-5-11)19-7-9(16-17-19)6-12-14(22)18(8-13(20)21)15(24)25-12/h2-7H,8H2,1H3,(H,20,21)/b12-6-.
What are the key properties of 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 376.42 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 25171598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).