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

C18H13N2O3S- — CID 135766142

IUPAC4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)cc1
InChIInChI=1S/C18H14N2O3S/c1-11-2-8-14(9-3-11)19-18-20-16(21)15(24-18)10-12-4-6-13(7-5-12)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/p-1/b15-10-
InChIKeyUSBYIEOLDHJMLQ-GDNBJRDFSA-M
MW337.38 g/mol
LogP2.25
Rot. Bonds3

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

4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 135766142) has the molecular formula C18H13N2O3S- and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID135766142
Molecular FormulaC18H13N2O3S-
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)cc1
InChIInChI=1S/C18H14N2O3S/c1-11-2-8-14(9-3-11)19-18-20-16(21)15(24-18)10-12-4-6-13(7-5-12)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/p-1/b15-10-
InChIKeyUSBYIEOLDHJMLQ-GDNBJRDFSA-M
XLogP2.25
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135766173
2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 135461464
(5E)-2-(4-methylphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137080237
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766166
4-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135593739
(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 159727280

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 135766142) is 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)cc1.
What is the InChIKey of 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is USBYIEOLDHJMLQ-GDNBJRDFSA-M. The full InChI is InChI=1S/C18H14N2O3S/c1-11-2-8-14(9-3-11)19-18-20-16(21)15(24-18)10-12-4-6-13(7-5-12)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/p-1/b15-10-.
What are the key properties of 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 135766142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).