(5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H7Cl3N2OS2 — CID 122714024

IUPAC(5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2c(Cl)cccc2Cl)SC(=S)N1c1ccc(Cl)cn1
InChIInChI=1S/C15H7Cl3N2OS2/c16-8-4-5-13(19-7-8)20-14(21)12(23-15(20)22)6-9-10(17)2-1-3-11(9)18/h1-7H/b12-6-
InChIKeyDYPUNDVSOLQIEI-SDQBBNPISA-N
MW401.73 g/mol
LogP5.45
Rot. Bonds2

About (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122714024) has the molecular formula C15H7Cl3N2OS2 and a molecular weight of 401.73 g/mol. Its IUPAC name is (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122714024
Molecular FormulaC15H7Cl3N2OS2
Molecular Weight401.73 g/mol
Exact Mass399.91
IUPAC Name(5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2c(Cl)cccc2Cl)SC(=S)N1c1ccc(Cl)cn1
InChIInChI=1S/C15H7Cl3N2OS2/c16-8-4-5-13(19-7-8)20-14(21)12(23-15(20)22)6-9-10(17)2-1-3-11(9)18/h1-7H/b12-6-
InChIKeyDYPUNDVSOLQIEI-SDQBBNPISA-N
XLogP5.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.73
LogP ≤ 55.45
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

(5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122714017
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18839009
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353524
5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498682
5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372959
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902605
(5Z)-3-[(2S)-butan-2-yl]-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131269
(5Z)-3-(2-chlorophenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6532108
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 53257036
N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
CID 1397785
(2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656855

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122714024) is (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2c(Cl)cccc2Cl)SC(=S)N1c1ccc(Cl)cn1.
What is the InChIKey of (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DYPUNDVSOLQIEI-SDQBBNPISA-N. The full InChI is InChI=1S/C15H7Cl3N2OS2/c16-8-4-5-13(19-7-8)20-14(21)12(23-15(20)22)6-9-10(17)2-1-3-11(9)18/h1-7H/b12-6-.
What are the key properties of (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.73 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122714024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).