(5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione

C24H18N2S6 — CID 59909115

IUPAC(5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione
SMILESCC(/C=C/c1sc(=S)n(-c2ccccc2)c1S)=C\C=C1/SC(=S)N(c2ccccc2)C1=S
InChIInChI=1S/C24H18N2S6/c1-16(12-14-19-21(27)25(23(29)31-19)17-8-4-2-5-9-17)13-15-20-22(28)26(24(30)32-20)18-10-6-3-7-11-18/h2-15,27H,1H3/b14-12+,16-13+,20-15-
InChIKeyAWJJBKVFUKKSIW-QLSUPALWSA-N
MW526.82 g/mol
LogP8.27
Rot. Bonds5

About (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione

(5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione (PubChem CID 59909115) has the molecular formula C24H18N2S6 and a molecular weight of 526.82 g/mol. Its IUPAC name is (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione.

Molecular Properties

Compound Name(5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione
PubChem CID59909115
Molecular FormulaC24H18N2S6
Molecular Weight526.82 g/mol
Exact Mass525.98
IUPAC Name(5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione
SMILESCC(/C=C/c1sc(=S)n(-c2ccccc2)c1S)=C\C=C1/SC(=S)N(c2ccccc2)C1=S
InChIInChI=1S/C24H18N2S6/c1-16(12-14-19-21(27)25(23(29)31-19)17-8-4-2-5-9-17)13-15-20-22(28)26(24(30)32-20)18-10-6-3-7-11-18/h2-15,27H,1H3/b14-12+,16-13+,20-15-
InChIKeyAWJJBKVFUKKSIW-QLSUPALWSA-N
XLogP8.27
TPSA8.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione?
The IUPAC name of (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione (CID 59909115) is (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione.
What is the SMILES notation for (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione?
The canonical SMILES for (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione is CC(/C=C/c1sc(=S)n(-c2ccccc2)c1S)=C\C=C1/SC(=S)N(c2ccccc2)C1=S.
What is the InChIKey of (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione?
The InChIKey is AWJJBKVFUKKSIW-QLSUPALWSA-N. The full InChI is InChI=1S/C24H18N2S6/c1-16(12-14-19-21(27)25(23(29)31-19)17-8-4-2-5-9-17)13-15-20-22(28)26(24(30)32-20)18-10-6-3-7-11-18/h2-15,27H,1H3/b14-12+,16-13+,20-15-.
What are the key properties of (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione?
(5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione has a molecular weight of 526.82 g/mol, XLogP of 8.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione is sourced from PubChem (CID 59909115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).