(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H11Cl2NO2S2 — CID 44821299

IUPAC(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)SC1=S
InChIInChI=1S/C13H11Cl2NO2S2/c1-6(2)16-12(18)10(20-13(16)19)4-7-3-8(14)5-9(15)11(7)17/h3-6,17H,1-2H3/b10-4-
InChIKeyDASBQBTYVOACIY-WMZJFQQLSA-N
MW348.28 g/mol
LogP4.31
Rot. Bonds2

About (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44821299) has the molecular formula C13H11Cl2NO2S2 and a molecular weight of 348.28 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID44821299
Molecular FormulaC13H11Cl2NO2S2
Molecular Weight348.28 g/mol
Exact Mass346.96
IUPAC Name(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)SC1=S
InChIInChI=1S/C13H11Cl2NO2S2/c1-6(2)16-12(18)10(20-13(16)19)4-7-3-8(14)5-9(15)11(7)17/h3-6,17H,1-2H3/b10-4-
InChIKeyDASBQBTYVOACIY-WMZJFQQLSA-N
XLogP4.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.31
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

2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2254148
3-(3-chlorophenyl)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110373
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4645597
(5Z)-5-[(4-chlorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140429
(2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 2185280
5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350494
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 2769891
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 2839539
(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6026022
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044274
(5E)-5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6343966
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2185799

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44821299) is (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)N1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)SC1=S.
What is the InChIKey of (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DASBQBTYVOACIY-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S2/c1-6(2)16-12(18)10(20-13(16)19)4-7-3-8(14)5-9(15)11(7)17/h3-6,17H,1-2H3/b10-4-.
What are the key properties of (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 348.28 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44821299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).