5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate

C20H14NO5S2- — CID 7656734

IUPAC5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C(=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H15NO5S2/c1-11-3-8-14(10-15(11)18(23)24)21-17(22)16(28-20(21)27)9-12-4-6-13(7-5-12)19(25)26-2/h3-10H,1-2H3,(H,23,24)/p-1/b16-9-
InChIKeyOVOJVNQXAMQLKY-SXGWCWSVSA-M
MW412.47 g/mol
LogP2.55
Rot. Bonds4

About 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate

5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate (PubChem CID 7656734) has the molecular formula C20H14NO5S2- and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Name5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate
PubChem CID7656734
Molecular FormulaC20H14NO5S2-
Molecular Weight412.47 g/mol
Exact Mass412.03
IUPAC Name5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C(=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H15NO5S2/c1-11-3-8-14(10-15(11)18(23)24)21-17(22)16(28-20(21)27)9-12-4-6-13(7-5-12)19(25)26-2/h3-10H,1-2H3,(H,23,24)/p-1/b16-9-
InChIKeyOVOJVNQXAMQLKY-SXGWCWSVSA-M
XLogP2.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5E)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7318027
methyl 4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7300012
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932
methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1324921
2-methyl-5-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761920
methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 2791184
5-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoic acid
CID 6531895
methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841223
methyl 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1323739
ethyl 4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174518
4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7655283

Frequently Asked Questions

What is the IUPAC name of 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate?
The IUPAC name of 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate (CID 7656734) is 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate.
What is the SMILES notation for 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate?
The canonical SMILES for 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C(=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate?
The InChIKey is OVOJVNQXAMQLKY-SXGWCWSVSA-M. The full InChI is InChI=1S/C20H15NO5S2/c1-11-3-8-14(10-15(11)18(23)24)21-17(22)16(28-20(21)27)9-12-4-6-13(7-5-12)19(25)26-2/h3-10H,1-2H3,(H,23,24)/p-1/b16-9-.
What are the key properties of 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate?
5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate has a molecular weight of 412.47 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 7656734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).