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

C18H13ClFNOS2 — CID 18839009

IUPAC(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1N1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S
InChIInChI=1S/C18H13ClFNOS2/c1-10-5-3-6-11(2)16(10)21-17(22)15(24-18(21)23)9-12-13(19)7-4-8-14(12)20/h3-9H,1-2H3/b15-9-
InChIKeyAEODCXARCRKBCU-DHDCSXOGSA-N
MW377.89 g/mol
LogP5.50
Rot. Bonds2

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

(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18839009) has the molecular formula C18H13ClFNOS2 and a molecular weight of 377.89 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18839009
Molecular FormulaC18H13ClFNOS2
Molecular Weight377.89 g/mol
Exact Mass377.01
IUPAC Name(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1N1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S
InChIInChI=1S/C18H13ClFNOS2/c1-10-5-3-6-11(2)16(10)21-17(22)15(24-18(21)23)9-12-13(19)7-4-8-14(12)20/h3-9H,1-2H3/b15-9-
InChIKeyAEODCXARCRKBCU-DHDCSXOGSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(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
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836720
(5Z)-3-(2,6-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838914
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18840045
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344342
(5Z)-3-(2,6-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838917
(5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838956
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
ethyl 4-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182403
(5Z)-3-(5-chloro-2-pyridinyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122714024
2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762367

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18839009) is (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(C)c1N1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S.
What is the InChIKey of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AEODCXARCRKBCU-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13ClFNOS2/c1-10-5-3-6-11(2)16(10)21-17(22)15(24-18(21)23)9-12-13(19)7-4-8-14(12)20/h3-9H,1-2H3/b15-9-.
What are the key properties of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 377.89 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18839009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).