(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H16N2O2S2 — CID 1332395

IUPAC(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1C
InChIInChI=1S/C18H16N2O2S2/c1-12-8-13(5-6-15(12)22-2)9-16-17(21)20(18(23)24-16)11-14-4-3-7-19-10-14/h3-10H,11H2,1-2H3/b16-9-
InChIKeyMRRDKSDLJAJQKT-SXGWCWSVSA-N
MW356.47 g/mol
LogP3.80
Rot. Bonds4

About (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1332395) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1332395
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1C
InChIInChI=1S/C18H16N2O2S2/c1-12-8-13(5-6-15(12)22-2)9-16-17(21)20(18(23)24-16)11-14-4-3-7-19-10-14/h3-10H,11H2,1-2H3/b16-9-
InChIKeyMRRDKSDLJAJQKT-SXGWCWSVSA-N
XLogP3.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1332395) is (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1C.
What is the InChIKey of (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MRRDKSDLJAJQKT-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-12-8-13(5-6-15(12)22-2)9-16-17(21)20(18(23)24-16)11-14-4-3-7-19-10-14/h3-10H,11H2,1-2H3/b16-9-.
What are the key properties of (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 356.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1332395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).