methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C17H12N2O3S2 — CID 1324921

IUPACmethyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=Cc3ccncc3)SC2=S)cc1
InChIInChI=1S/C17H12N2O3S2/c1-22-16(21)12-2-4-13(5-3-12)19-15(20)14(24-17(19)23)10-11-6-8-18-9-7-11/h2-10H,1H3
InChIKeyLDLKTICBNRQIQV-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.27
Rot. Bonds3

About methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 1324921) has the molecular formula C17H12N2O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID1324921
Molecular FormulaC17H12N2O3S2
Molecular Weight356.43 g/mol
Exact Mass356.03
IUPAC Namemethyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=Cc3ccncc3)SC2=S)cc1
InChIInChI=1S/C17H12N2O3S2/c1-22-16(21)12-2-4-13(5-3-12)19-15(20)14(24-17(19)23)10-11-6-8-18-9-7-11/h2-10H,1H3
InChIKeyLDLKTICBNRQIQV-UHFFFAOYSA-N
XLogP3.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate with MolForge

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Related Compounds

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
N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 34886517
methyl 4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoate
CID 19170019
methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932
methyl 4-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 2791184
methyl 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1323739
methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3451264
3-[(5E)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7318027
5-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoate
CID 7656734
ethyl 4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174518
methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841223

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 1324921) is methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=Cc3ccncc3)SC2=S)cc1.
What is the InChIKey of methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is LDLKTICBNRQIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S2/c1-22-16(21)12-2-4-13(5-3-12)19-15(20)14(24-17(19)23)10-11-6-8-18-9-7-11/h2-10H,1H3.
What are the key properties of methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 356.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 1324921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).