4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate

C20H15N2O3S- — CID 135765921

IUPAC4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1/N=C1\NC(=O)/C(=C/C=C/c2ccccc2)S1
InChIInChI=1S/C20H16N2O3S/c1-13-10-11-15(19(24)25)12-16(13)21-20-22-18(23)17(26-20)9-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,24,25)(H,21,22,23)/p-1/b8-5+,17-9-
InChIKeyKRYAMEHHAGBHID-WIXUPIFPSA-M
MW363.42 g/mol
LogP2.81
Rot. Bonds4

About 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate

4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135765921) has the molecular formula C20H15N2O3S- and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135765921
Molecular FormulaC20H15N2O3S-
Molecular Weight363.42 g/mol
Exact Mass363.08
IUPAC Name4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1/N=C1\NC(=O)/C(=C/C=C/c2ccccc2)S1
InChIInChI=1S/C20H16N2O3S/c1-13-10-11-15(19(24)25)12-16(13)21-20-22-18(23)17(26-20)9-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,24,25)(H,21,22,23)/p-1/b8-5+,17-9-
InChIKeyKRYAMEHHAGBHID-WIXUPIFPSA-M
XLogP2.81
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.81
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

3-[[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483100
4-methyl-3-[[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765886
2-hydroxy-5-[[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 137166110
3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483176
4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523499
3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522824
3-[[5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483162
3-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522733
3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135634697
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533
(5Z)-2-(3-bromophenyl)imino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 135642608
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135765921) is 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is Cc1ccc(C(=O)[O-])cc1/N=C1\NC(=O)/C(=C/C=C/c2ccccc2)S1.
What is the InChIKey of 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is KRYAMEHHAGBHID-WIXUPIFPSA-M. The full InChI is InChI=1S/C20H16N2O3S/c1-13-10-11-15(19(24)25)12-16(13)21-20-22-18(23)17(26-20)9-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,24,25)(H,21,22,23)/p-1/b8-5+,17-9-.
What are the key properties of 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135765921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).