(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C14H14ClNO2S2 — CID 126038833

IUPAC(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S
InChIInChI=1S/C14H14ClNO2S2/c1-8(2)7-16-13(18)12(20-14(16)19)6-9-5-10(15)3-4-11(9)17/h3-6,8,17H,7H2,1-2H3/b12-6-
InChIKeyCZGRVGHUCGKARS-SDQBBNPISA-N
MW327.86 g/mol
LogP3.90
Rot. Bonds3

About (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126038833) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126038833
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S
InChIInChI=1S/C14H14ClNO2S2/c1-8(2)7-16-13(18)12(20-14(16)19)6-9-5-10(15)3-4-11(9)17/h3-6,8,17H,7H2,1-2H3/b12-6-
InChIKeyCZGRVGHUCGKARS-SDQBBNPISA-N
XLogP3.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.90
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

(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252220
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2181127
5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1332393
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044274
3-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 16629620
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345591
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724
3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344678
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630522
5-[(2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 175286744
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 159685828

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126038833) is (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S.
What is the InChIKey of (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CZGRVGHUCGKARS-SDQBBNPISA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c1-8(2)7-16-13(18)12(20-14(16)19)6-9-5-10(15)3-4-11(9)17/h3-6,8,17H,7H2,1-2H3/b12-6-.
What are the key properties of (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 327.86 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126038833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).