carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H7Cl2NO4S2 — CID 158566439

IUPACcarbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S.O=C=O
InChIInChI=1S/C11H7Cl2NO2S2.CO2/c1-14-10(16)8(18-11(14)17)4-5-2-6(12)9(15)7(13)3-5;2-1-3/h2-4,15H,1H3;/b8-4-;
InChIKeyHRNOHKZVAXXLIE-ZYFYRQFPSA-N
MW364.23 g/mol
LogP2.95
Rot. Bonds1

About carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 158566439) has the molecular formula C12H7Cl2NO4S2 and a molecular weight of 364.23 g/mol. Its IUPAC name is carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Namecarbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID158566439
Molecular FormulaC12H7Cl2NO4S2
Molecular Weight364.23 g/mol
Exact Mass362.92
IUPAC Namecarbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S.O=C=O
InChIInChI=1S/C11H7Cl2NO2S2.CO2/c1-14-10(16)8(18-11(14)17)4-5-2-6(12)9(15)7(13)3-5;2-1-3/h2-4,15H,1H3;/b8-4-;
InChIKeyHRNOHKZVAXXLIE-ZYFYRQFPSA-N
XLogP2.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044274
(5Z)-3-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191001
(5E)-3-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191002
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349984
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349514
5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2865365
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
2-[(5Z)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 121351360
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 158566439) is carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S.O=C=O.
What is the InChIKey of carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HRNOHKZVAXXLIE-ZYFYRQFPSA-N. The full InChI is InChI=1S/C11H7Cl2NO2S2.CO2/c1-14-10(16)8(18-11(14)17)4-5-2-6(12)9(15)7(13)3-5;2-1-3/h2-4,15H,1H3;/b8-4-;.
What are the key properties of carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 364.23 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 158566439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).