(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H12ClNO2S2 — CID 1252780

IUPAC(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)o2)cc1Cl
InChIInChI=1S/C16H12ClNO2S2/c1-9-3-4-10(7-12(9)17)13-6-5-11(20-13)8-14-15(19)18(2)16(21)22-14/h3-8H,1-2H3/b14-8-
InChIKeyMSSKPFLEWKFPNB-ZSOIEALJSA-N
MW349.86 g/mol
LogP4.74
Rot. Bonds2

About (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1252780) has the molecular formula C16H12ClNO2S2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1252780
Molecular FormulaC16H12ClNO2S2
Molecular Weight349.86 g/mol
Exact Mass349.00
IUPAC Name(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)o2)cc1Cl
InChIInChI=1S/C16H12ClNO2S2/c1-9-3-4-10(7-12(9)17)13-6-5-11(20-13)8-14-15(19)18(2)16(21)22-14/h3-8H,1-2H3/b14-8-
InChIKeyMSSKPFLEWKFPNB-ZSOIEALJSA-N
XLogP4.74
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1252780) is (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)o2)cc1Cl.
What is the InChIKey of (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MSSKPFLEWKFPNB-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H12ClNO2S2/c1-9-3-4-10(7-12(9)17)13-6-5-11(20-13)8-14-15(19)18(2)16(21)22-14/h3-8H,1-2H3/b14-8-.
What are the key properties of (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 349.86 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1252780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).