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

C20H15NO5S2 — CID 18841223

IUPACmethyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(=S)N(c3ccccc3C(=O)OC)C2=O)cc1
InChIInChI=1S/C20H15NO5S2/c1-25-18(23)13-9-7-12(8-10-13)11-16-17(22)21(20(27)28-16)15-6-4-3-5-14(15)19(24)26-2/h3-11H,1-2H3/b16-11-
InChIKeyGHOLYZMCFGSLGV-WJDWOHSUSA-N
MW413.48 g/mol
LogP3.67
Rot. Bonds4

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

methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 18841223) has the molecular formula C20H15NO5S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID18841223
Molecular FormulaC20H15NO5S2
Molecular Weight413.48 g/mol
Exact Mass413.04
IUPAC Namemethyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(=S)N(c3ccccc3C(=O)OC)C2=O)cc1
InChIInChI=1S/C20H15NO5S2/c1-25-18(23)13-9-7-12(8-10-13)11-16-17(22)21(20(27)28-16)15-6-4-3-5-14(15)19(24)26-2/h3-11H,1-2H3/b16-11-
InChIKeyGHOLYZMCFGSLGV-WJDWOHSUSA-N
XLogP3.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.67
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

methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
methyl 2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841172
methyl 4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7300012
methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932
(5Z)-5-[(4-acetylphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91901837
3-[(5E)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7318027
methyl 4-[(Z)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 19176768
methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1324921
methyl 4-[(Z)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1311597
methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3451264
5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate
CID 7656734
4-[(5Z)-5-[(2-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 9353406

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 18841223) is methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is COC(=O)c1ccc(/C=C2\SC(=S)N(c3ccccc3C(=O)OC)C2=O)cc1.
What is the InChIKey of methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is GHOLYZMCFGSLGV-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H15NO5S2/c1-25-18(23)13-9-7-12(8-10-13)11-16-17(22)21(20(27)28-16)15-6-4-3-5-14(15)19(24)26-2/h3-11H,1-2H3/b16-11-.
What are the key properties of methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 413.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 18841223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).