methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate

C13H14N2O3S — CID 3151894

IUPACmethyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
SMILESCCN1C(=O)CS/C1=N\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H14N2O3S/c1-3-15-11(16)8-19-13(15)14-10-6-4-9(5-7-10)12(17)18-2/h4-7H,3,8H2,1-2H3/b14-13-
InChIKeyLIWFTXNJAMKKMR-YPKPFQOOSA-N
MW278.33 g/mol
LogP2.06
Rot. Bonds3

About methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate

methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate (PubChem CID 3151894) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
PubChem CID3151894
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
SMILESCCN1C(=O)CS/C1=N\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H14N2O3S/c1-3-15-11(16)8-19-13(15)14-10-6-4-9(5-7-10)12(17)18-2/h4-7H,3,8H2,1-2H3/b14-13-
InChIKeyLIWFTXNJAMKKMR-YPKPFQOOSA-N
XLogP2.06
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6R)-3-ethyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41067012
methyl 4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3253755
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5113036
methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 1128885
methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385836
methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5180966
methyl 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039387
2-(4-bromophenyl)imino-3-(2-methoxyethyl)-1,3-thiazolidin-4-one
CID 42625455
methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3506066
methyl 4-[[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4126418
N-[4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]phenyl]acetamide
CID 2131730
(2E)-3-ethyl-2-[(Z)-1-(4-phenylphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6342991

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
The IUPAC name of methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate (CID 3151894) is methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
The canonical SMILES for methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate is CCN1C(=O)CS/C1=N\c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
The InChIKey is LIWFTXNJAMKKMR-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-15-11(16)8-19-13(15)14-10-6-4-9(5-7-10)12(17)18-2/h4-7H,3,8H2,1-2H3/b14-13-.
What are the key properties of methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate has a molecular weight of 278.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate is sourced from PubChem (CID 3151894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).