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

C16H18N2O3S — CID 2143056

IUPACmethyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCC/N=C1/S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1CC
InChIInChI=1S/C16H18N2O3S/c1-4-17-16-18(5-2)14(19)13(22-16)10-11-6-8-12(9-7-11)15(20)21-3/h6-10H,4-5H2,1-3H3/b13-10-,17-16+
InChIKeyIXXAUMWPRYLRFP-AUCNZSTQSA-N
MW318.40 g/mol
LogP2.79
Rot. Bonds4

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

methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 2143056) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID2143056
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCC/N=C1/S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1CC
InChIInChI=1S/C16H18N2O3S/c1-4-17-16-18(5-2)14(19)13(22-16)10-11-6-8-12(9-7-11)15(20)21-3/h6-10H,4-5H2,1-3H3/b13-10-,17-16+
InChIKeyIXXAUMWPRYLRFP-AUCNZSTQSA-N
XLogP2.79
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
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

methyl 5-[4-(methoxycarbonyl)phenyl]-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 662064
Methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate
CID 8894901
methyl 2-ethyl-5-[4-(methoxycarbonyl)phenyl]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 662041
methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 1379683
Methyl (2Z)-2-[4-(methoxycarbonyl)benzylidene]-5-[4-(methoxycarbonyl)phenyl]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 5801373
4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid
CID 722418
Methyl 4-[[3-(4-methoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758589
Methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758590
methyl 4-{(E)-[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoate
CID 5737565
methyl (2R,5R)-5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1885812
6-isopropyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-7-yl 4-fluorobenzoate
CID 17586821
Methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate
CID 143147073

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 2143056) is methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is CC/N=C1/S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1CC.
What is the InChIKey of methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is IXXAUMWPRYLRFP-AUCNZSTQSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-17-16-18(5-2)14(19)13(22-16)10-11-6-8-12(9-7-11)15(20)21-3/h6-10H,4-5H2,1-3H3/b13-10-,17-16+.
What are the key properties of methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 318.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 2143056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).