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

C16H13NO3S2 — CID 4587547

IUPAC3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)N(Cc3ccco3)C2=O)c1
InChIInChI=1S/C16H13NO3S2/c1-19-12-5-2-4-11(8-12)9-14-15(18)17(16(21)22-14)10-13-6-3-7-20-13/h2-9H,10H2,1H3
InChIKeyZVEVLJTZRORWJQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.69
Rot. Bonds4

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

3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4587547) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4587547
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC Name3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)N(Cc3ccco3)C2=O)c1
InChIInChI=1S/C16H13NO3S2/c1-19-12-5-2-4-11(8-12)9-14-15(18)17(16(21)22-14)10-13-6-3-7-20-13/h2-9H,10H2,1H3
InChIKeyZVEVLJTZRORWJQ-UHFFFAOYSA-N
XLogP3.69
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.69
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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Related Compounds

2-[3-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862305
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1298475
3-[3-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413785
3-(2-aminoethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 75973852
N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126231392
(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1319990
(5Z)-3-(3-hydroxypropyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409250
(5Z)-3-(furan-2-ylmethyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1303629
(5Z)-3-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310155
4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
CID 2176320
3-ethyl-5-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889939
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281310

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4587547) is 3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(C=C2SC(=S)N(Cc3ccco3)C2=O)c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZVEVLJTZRORWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c1-19-12-5-2-4-11(8-12)9-14-15(18)17(16(21)22-14)10-13-6-3-7-20-13/h2-9H,10H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 331.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4587547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).