4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C15H11N4O3S2- — CID 7730077

IUPAC4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCc1nnc(N=C2S/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)N2C)s1
InChIInChI=1S/C15H12N4O3S2/c1-8-17-18-14(23-8)16-15-19(2)12(20)11(24-15)7-9-3-5-10(6-4-9)13(21)22/h3-7H,1-2H3,(H,21,22)/p-1/b11-7-,16-15?
InChIKeyRLDGPEBEYRHSLZ-VCHKQBRCSA-M
MW359.41 g/mol
LogP1.44
Rot. Bonds3

About 4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 7730077) has the molecular formula C15H11N4O3S2- and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID7730077
Molecular FormulaC15H11N4O3S2-
Molecular Weight359.41 g/mol
Exact Mass359.03
IUPAC Name4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCc1nnc(N=C2S/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)N2C)s1
InChIInChI=1S/C15H12N4O3S2/c1-8-17-18-14(23-8)16-15-19(2)12(20)11(24-15)7-9-3-5-10(6-4-9)13(21)22/h3-7H,1-2H3,(H,21,22)/p-1/b11-7-,16-15?
InChIKeyRLDGPEBEYRHSLZ-VCHKQBRCSA-M
XLogP1.44
TPSA98.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(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,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-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845777
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
(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
4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6975028
(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
(2E,5Z)-3-cyclohexyl-5-[(4-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18846119
(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
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990796
2-[4-[(E)-[(2E)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862146
(2E,5Z)-3-cyclohexyl-5-[(4-fluorophenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18846172

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of 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) is 4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for 4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for 4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is Cc1nnc(N=C2S/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)N2C)s1.
What is the InChIKey of 4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is RLDGPEBEYRHSLZ-VCHKQBRCSA-M. The full InChI is InChI=1S/C15H12N4O3S2/c1-8-17-18-14(23-8)16-15-19(2)12(20)11(24-15)7-9-3-5-10(6-4-9)13(21)22/h3-7H,1-2H3,(H,21,22)/p-1/b11-7-,16-15?.
What are the key properties of 4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 359.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 7730077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).