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

C19H15N3O4S — CID 135834508

IUPACmethyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3ccccc3C(N)=O)NC2=O)cc1
InChIInChI=1S/C19H15N3O4S/c1-26-18(25)12-8-6-11(7-9-12)10-15-17(24)22-19(27-15)21-14-5-3-2-4-13(14)16(20)23/h2-10H,1H3,(H2,20,23)(H,21,22,24)/b15-10-
InChIKeyXVJAQQDPAYFLEB-GDNBJRDFSA-N
MW381.41 g/mol
LogP2.46
Rot. Bonds4

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

methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 135834508) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID135834508
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Namemethyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3ccccc3C(N)=O)NC2=O)cc1
InChIInChI=1S/C19H15N3O4S/c1-26-18(25)12-8-6-11(7-9-12)10-15-17(24)22-19(27-15)21-14-5-3-2-4-13(14)16(20)23/h2-10H,1H3,(H2,20,23)(H,21,22,24)/b15-10-
InChIKeyXVJAQQDPAYFLEB-GDNBJRDFSA-N
XLogP2.46
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834801
2-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135834514
2-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135834518
methyl 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834762
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834827
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
methyl 4-[[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642729
methyl 4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135426200
methyl 4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135404434
4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135955260

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 135834508) is methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\S/C(=N/c3ccccc3C(N)=O)NC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is XVJAQQDPAYFLEB-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-26-18(25)12-8-6-11(7-9-12)10-15-17(24)22-19(27-15)21-14-5-3-2-4-13(14)16(20)23/h2-10H,1H3,(H2,20,23)(H,21,22,24)/b15-10-.
What are the key properties of methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 381.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 135834508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).