(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12ClNOS3 — CID 2260634

IUPAC(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccccc2Sc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C17H12ClNOS3/c1-19-16(20)15(23-17(19)21)10-11-4-2-3-5-14(11)22-13-8-6-12(18)7-9-13/h2-10H,1H3/b15-10+
InChIKeySHAZQSCAPAGOOM-XNTDXEJSSA-N
MW377.94 g/mol
LogP5.32
Rot. Bonds3

About (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2260634) has the molecular formula C17H12ClNOS3 and a molecular weight of 377.94 g/mol. Its IUPAC name is (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2260634
Molecular FormulaC17H12ClNOS3
Molecular Weight377.94 g/mol
Exact Mass376.98
IUPAC Name(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccccc2Sc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C17H12ClNOS3/c1-19-16(20)15(23-17(19)21)10-11-4-2-3-5-14(11)22-13-8-6-12(18)7-9-13/h2-10H,1H3/b15-10+
InChIKeySHAZQSCAPAGOOM-XNTDXEJSSA-N
XLogP5.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.94
LogP ≤ 55.32
H-Bond Donors ≤ 50
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-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1238544
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 5287018
(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126104246
(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126246325
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139075
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
N-(2-chlorophenyl)-2-[(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126245713
5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891004
2-[4-chloro-2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 10497582
(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2199419
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2260634) is (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2ccccc2Sc2ccc(Cl)cc2)SC1=S.
What is the InChIKey of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SHAZQSCAPAGOOM-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12ClNOS3/c1-19-16(20)15(23-17(19)21)10-11-4-2-3-5-14(11)22-13-8-6-12(18)7-9-13/h2-10H,1H3/b15-10+.
What are the key properties of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 377.94 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2260634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).