2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C12H6Cl2NO4S2- — CID 2254148

IUPAC2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2O)SC1=S
InChIInChI=1S/C12H7Cl2NO4S2/c13-6-1-5(10(18)7(14)3-6)2-8-11(19)15(4-9(16)17)12(20)21-8/h1-3,18H,4H2,(H,16,17)/p-1/b8-2+
InChIKeyQKXZSOYXAMWPPT-KRXBUXKQSA-M
MW363.22 g/mol
LogP1.65
Rot. Bonds3

About 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2254148) has the molecular formula C12H6Cl2NO4S2- and a molecular weight of 363.22 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID2254148
Molecular FormulaC12H6Cl2NO4S2-
Molecular Weight363.22 g/mol
Exact Mass361.91
IUPAC Name2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2O)SC1=S
InChIInChI=1S/C12H7Cl2NO4S2/c13-6-1-5(10(18)7(14)3-6)2-8-11(19)15(4-9(16)17)12(20)21-8/h1-3,18H,4H2,(H,16,17)/p-1/b8-2+
InChIKeyQKXZSOYXAMWPPT-KRXBUXKQSA-M
XLogP1.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 51.65
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

(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821299
2-[(5Z)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 121351360
3-(3-chlorophenyl)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110373
2-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 7024674
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-(2,4,5-trichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2190405
2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2249575
2-[(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2290250
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044274
2-[(5E)-5-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126151062
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854137
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252220
2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 5157203

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2254148) is 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2O)SC1=S.
What is the InChIKey of 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is QKXZSOYXAMWPPT-KRXBUXKQSA-M. The full InChI is InChI=1S/C12H7Cl2NO4S2/c13-6-1-5(10(18)7(14)3-6)2-8-11(19)15(4-9(16)17)12(20)21-8/h1-3,18H,4H2,(H,16,17)/p-1/b8-2+.
What are the key properties of 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 363.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2254148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).