5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H12ClNO2S2 — CID 2919989

IUPAC5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=Cc1cc(Cl)ccc1O)C=C1SC(=S)N(C)C1=O
InChIInChI=1S/C14H12ClNO2S2/c1-8(5-9-7-10(15)3-4-11(9)17)6-12-13(18)16(2)14(19)20-12/h3-7,17H,1-2H3
InChIKeyYFORRIYVJHNECC-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.82
Rot. Bonds2

About 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2919989) has the molecular formula C14H12ClNO2S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2919989
Molecular FormulaC14H12ClNO2S2
Molecular Weight325.84 g/mol
Exact Mass325.00
IUPAC Name5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=Cc1cc(Cl)ccc1O)C=C1SC(=S)N(C)C1=O
InChIInChI=1S/C14H12ClNO2S2/c1-8(5-9-7-10(15)3-4-11(9)17)6-12-13(18)16(2)14(19)20-12/h3-7,17H,1-2H3
InChIKeyYFORRIYVJHNECC-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
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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Related Compounds

5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3398351
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252220
2-[4-chloro-2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 10497582
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126038833
N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531725
5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342372
5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1332393
(5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2246725
(5E)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137059845
carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158566439
(5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230664
5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891004

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2919989) is 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=Cc1cc(Cl)ccc1O)C=C1SC(=S)N(C)C1=O.
What is the InChIKey of 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YFORRIYVJHNECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S2/c1-8(5-9-7-10(15)3-4-11(9)17)6-12-13(18)16(2)14(19)20-12/h3-7,17H,1-2H3.
What are the key properties of 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 325.84 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2919989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).