(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H9Cl2FN2OS2 — CID 122713498

IUPAC(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2c(Cl)cccc2Cl)SC(=S)N1/N=C/c1ccc(F)cc1
InChIInChI=1S/C17H9Cl2FN2OS2/c18-13-2-1-3-14(19)12(13)8-15-16(23)22(17(24)25-15)21-9-10-4-6-11(20)7-5-10/h1-9H/b15-8+,21-9+
InChIKeyRCXRAIQLLGMWBR-VIXWPEBJSA-N
MW411.31 g/mol
LogP5.37
Rot. Bonds3

About (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713498) has the molecular formula C17H9Cl2FN2OS2 and a molecular weight of 411.31 g/mol. Its IUPAC name is (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713498
Molecular FormulaC17H9Cl2FN2OS2
Molecular Weight411.31 g/mol
Exact Mass409.95
IUPAC Name(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2c(Cl)cccc2Cl)SC(=S)N1/N=C/c1ccc(F)cc1
InChIInChI=1S/C17H9Cl2FN2OS2/c18-13-2-1-3-14(19)12(13)8-15-16(23)22(17(24)25-15)21-9-10-4-6-11(20)7-5-10/h1-9H/b15-8+,21-9+
InChIKeyRCXRAIQLLGMWBR-VIXWPEBJSA-N
XLogP5.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713490
(5E)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713476
5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3548118
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713095
(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713132
5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4557056
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166323
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166284

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713498) is (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(Cl)cccc2Cl)SC(=S)N1/N=C/c1ccc(F)cc1.
What is the InChIKey of (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RCXRAIQLLGMWBR-VIXWPEBJSA-N. The full InChI is InChI=1S/C17H9Cl2FN2OS2/c18-13-2-1-3-14(19)12(13)8-15-16(23)22(17(24)25-15)21-9-10-4-6-11(20)7-5-10/h1-9H/b15-8+,21-9+.
What are the key properties of (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.31 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).