5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12N2O3S2 — CID 5128605

IUPAC5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1C=C1SC(=S)N(C(=O)c2ccccn2)C1=O
InChIInChI=1S/C17H12N2O3S2/c1-22-13-8-3-2-6-11(13)10-14-16(21)19(17(23)24-14)15(20)12-7-4-5-9-18-12/h2-10H,1H3
InChIKeySQWXYRRKUDNNNE-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.13
Rot. Bonds3

About 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5128605) has the molecular formula C17H12N2O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5128605
Molecular FormulaC17H12N2O3S2
Molecular Weight356.43 g/mol
Exact Mass356.03
IUPAC Name5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1C=C1SC(=S)N(C(=O)c2ccccn2)C1=O
InChIInChI=1S/C17H12N2O3S2/c1-22-13-8-3-2-6-11(13)10-14-16(21)19(17(23)24-14)15(20)12-7-4-5-9-18-12/h2-10H,1H3
InChIKeySQWXYRRKUDNNNE-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354410
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
(5E)-3-(4-aminophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 82030979
(5E)-3-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350003
(5E)-3-(2-aminoethyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 39149094
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2892255
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 2850897
methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195991
methyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197945
N-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 2867264
ethyl 3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2852822
ethyl 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2250537

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5128605) is 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1C=C1SC(=S)N(C(=O)c2ccccn2)C1=O.
What is the InChIKey of 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SQWXYRRKUDNNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S2/c1-22-13-8-3-2-6-11(13)10-14-16(21)19(17(23)24-14)15(20)12-7-4-5-9-18-12/h2-10H,1H3.
What are the key properties of 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 356.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxyphenyl)methylidene]-3-(pyridine-2-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5128605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).