methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate

C16H16N2O4S — CID 2719217

IUPACmethyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CC/N=C1\S/C(=C/C(=O)OC)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C16H16N2O4S/c1-4-9-17-16-18(11-5-7-12(21-2)8-6-11)15(20)13(23-16)10-14(19)22-3/h4-8,10H,1,9H2,2-3H3/b13-10+,17-16-
InChIKeyIZTMBCIINDMBSS-WYCZAELTSA-N
MW332.38 g/mol
LogP2.37
Rot. Bonds5

About methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 2719217) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate
PubChem CID2719217
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CC/N=C1\S/C(=C/C(=O)OC)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C16H16N2O4S/c1-4-9-17-16-18(11-5-7-12(21-2)8-6-11)15(20)13(23-16)10-14(19)22-3/h4-8,10H,1,9H2,2-3H3/b13-10+,17-16-
InChIKeyIZTMBCIINDMBSS-WYCZAELTSA-N
XLogP2.37
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-oxo-3-phenyl-2-(2-phenylacetyl)imino-1,3-thiazolidin-5-ylidene]acetate
CID 139669909
methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 90668344
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139670007
methyl (2E)-2-[3-(4-chlorophenyl)-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]acetate
CID 6976743
methyl (2Z)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)acetate
CID 139237246
methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6536353
methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate
CID 134612345
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
methyl 2-[2-[(4-nitrophenyl)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 73262756
methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 22301893
ethyl (2Z)-2-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)acetate
CID 102361310
ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate
CID 1497119

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate (CID 2719217) is methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate is C=CC/N=C1\S/C(=C/C(=O)OC)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is IZTMBCIINDMBSS-WYCZAELTSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-4-9-17-16-18(11-5-7-12(21-2)8-6-11)15(20)13(23-16)10-14(19)22-3/h4-8,10H,1,9H2,2-3H3/b13-10+,17-16-.
What are the key properties of methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 332.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 2719217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).