2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C15H12N4O3S2 — CID 43861776

IUPAC2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCc1nnc(/N=C2/S/C(=C/c3ccccc3C(=O)O)C(=O)N2C)s1
InChIInChI=1S/C15H12N4O3S2/c1-8-17-18-14(23-8)16-15-19(2)12(20)11(24-15)7-9-5-3-4-6-10(9)13(21)22/h3-7H,1-2H3,(H,21,22)/b11-7+,16-15+
InChIKeyFHKMFJSMVQDWKU-BTTWLWSCSA-N
MW360.42 g/mol
LogP2.78
Rot. Bonds3

About 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 43861776) has the molecular formula C15H12N4O3S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID43861776
Molecular FormulaC15H12N4O3S2
Molecular Weight360.42 g/mol
Exact Mass360.04
IUPAC Name2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCc1nnc(/N=C2/S/C(=C/c3ccccc3C(=O)O)C(=O)N2C)s1
InChIInChI=1S/C15H12N4O3S2/c1-8-17-18-14(23-8)16-15-19(2)12(20)11(24-15)7-9-5-3-4-6-10(9)13(21)22/h3-7H,1-2H3,(H,21,22)/b11-7+,16-15+
InChIKeyFHKMFJSMVQDWKU-BTTWLWSCSA-N
XLogP2.78
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7730077
(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 18845799
(2E,5Z)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845720
(2E,5Z)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845814
2-[[(5Z)-3-methyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435117
(2E,5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845777
(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18846024
(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18845779
(2E,5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845811
(2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845746
2-[2,5-dimethyl-3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126208587
(5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559806

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 43861776) is 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is Cc1nnc(/N=C2/S/C(=C/c3ccccc3C(=O)O)C(=O)N2C)s1.
What is the InChIKey of 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is FHKMFJSMVQDWKU-BTTWLWSCSA-N. The full InChI is InChI=1S/C15H12N4O3S2/c1-8-17-18-14(23-8)16-15-19(2)12(20)11(24-15)7-9-5-3-4-6-10(9)13(21)22/h3-7H,1-2H3,(H,21,22)/b11-7+,16-15+.
What are the key properties of 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 360.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 43861776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).