(5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H11NO3S2 — CID 17479121

IUPAC(5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)OCC(/C=C1\SC(=S)NC1=O)=C2
InChIInChI=1S/C14H11NO3S2/c1-17-10-3-2-9-4-8(7-18-11(9)6-10)5-12-13(16)15-14(19)20-12/h2-6H,7H2,1H3,(H,15,16,19)/b12-5-
InChIKeyGKXOMDJOBXEUFT-XGICHPGQSA-N
MW305.38 g/mol
LogP2.50
Rot. Bonds2

About (5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17479121) has the molecular formula C14H11NO3S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID17479121
Molecular FormulaC14H11NO3S2
Molecular Weight305.38 g/mol
Exact Mass305.02
IUPAC Name(5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)OCC(/C=C1\SC(=S)NC1=O)=C2
InChIInChI=1S/C14H11NO3S2/c1-17-10-3-2-9-4-8(7-18-11(9)6-10)5-12-13(16)15-14(19)20-12/h2-6H,7H2,1H3,(H,15,16,19)/b12-5-
InChIKeyGKXOMDJOBXEUFT-XGICHPGQSA-N
XLogP2.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17479121) is (5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2c(c1)OCC(/C=C1\SC(=S)NC1=O)=C2.
What is the InChIKey of (5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GKXOMDJOBXEUFT-XGICHPGQSA-N. The full InChI is InChI=1S/C14H11NO3S2/c1-17-10-3-2-9-4-8(7-18-11(9)6-10)5-12-13(16)15-14(19)20-12/h2-6H,7H2,1H3,(H,15,16,19)/b12-5-.
What are the key properties of (5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 305.38 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17479121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).