2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile

C18H14N2O2S2 — CID 126355640

IUPAC2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile
SMILESCCCN1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)SC1=S
InChIInChI=1S/C18H14N2O2S2/c1-2-9-20-17(21)16(24-18(20)23)10-13-7-8-15(22-13)14-6-4-3-5-12(14)11-19/h3-8,10H,2,9H2,1H3/b16-10-
InChIKeyWMFQUAPKUBCJDD-YBEGLDIGSA-N
MW354.46 g/mol
LogP4.43
Rot. Bonds4

About 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile

2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile (PubChem CID 126355640) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile
PubChem CID126355640
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC Name2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile
SMILESCCCN1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)SC1=S
InChIInChI=1S/C18H14N2O2S2/c1-2-9-20-17(21)16(24-18(20)23)10-13-7-8-15(22-13)14-6-4-3-5-12(14)11-19/h3-8,10H,2,9H2,1H3/b16-10-
InChIKeyWMFQUAPKUBCJDD-YBEGLDIGSA-N
XLogP4.43
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.43
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

3-ethyl-5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114410
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 124666166
2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 5038804
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5452661
3-(2-methoxyethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874969
3-[(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1205717
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230000
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 5157203
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1272506
4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 171131367

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile?
The IUPAC name of 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile (CID 126355640) is 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile is CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)SC1=S.
What is the InChIKey of 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile?
The InChIKey is WMFQUAPKUBCJDD-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c1-2-9-20-17(21)16(24-18(20)23)10-13-7-8-15(22-13)14-6-4-3-5-12(14)11-19/h3-8,10H,2,9H2,1H3/b16-10-.
What are the key properties of 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile?
2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile has a molecular weight of 354.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126355640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).