(2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

C39H41N3O3S4 — CID 130310497

IUPAC(2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
SMILESCCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc(/C=C/c4c(-c5ccc(OC)cc5)c(C)c5ccccn45)s3)c(=O)n2CC)SC1=S
InChIInChI=1S/C39H41N3O3S4/c1-5-7-8-9-10-12-24-42-37(44)35(49-39(42)46)38-40(6-2)36(43)33(48-38)25-30-20-19-29(47-30)21-22-32-34(27-15-17-28(45-4)18-16-27)26(3)31-14-11-13-23-41(31)32/h11,13-23,25H,5-10,12,24H2,1-4H3/b22-21+,33-25-,38-35+
InChIKeyYKLIUMOHUIQVHN-DBBRRFLPSA-N
MW728.04 g/mol
LogP8.56
Rot. Bonds13

About (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

(2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (PubChem CID 130310497) has the molecular formula C39H41N3O3S4 and a molecular weight of 728.04 g/mol. Its IUPAC name is (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
PubChem CID130310497
Molecular FormulaC39H41N3O3S4
Molecular Weight728.04 g/mol
Exact Mass727.20
IUPAC Name(2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
SMILESCCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc(/C=C/c4c(-c5ccc(OC)cc5)c(C)c5ccccn45)s3)c(=O)n2CC)SC1=S
InChIInChI=1S/C39H41N3O3S4/c1-5-7-8-9-10-12-24-42-37(44)35(49-39(42)46)38-40(6-2)36(43)33(48-38)25-30-20-19-29(47-30)21-22-32-34(27-15-17-28(45-4)18-16-27)26(3)31-14-11-13-23-41(31)32/h11,13-23,25H,5-10,12,24H2,1-4H3/b22-21+,33-25-,38-35+
InChIKeyYKLIUMOHUIQVHN-DBBRRFLPSA-N
XLogP8.56
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.04
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (CID 130310497) is (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc(/C=C/c4c(-c5ccc(OC)cc5)c(C)c5ccccn45)s3)c(=O)n2CC)SC1=S.
What is the InChIKey of (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is YKLIUMOHUIQVHN-DBBRRFLPSA-N. The full InChI is InChI=1S/C39H41N3O3S4/c1-5-7-8-9-10-12-24-42-37(44)35(49-39(42)46)38-40(6-2)36(43)33(48-38)25-30-20-19-29(47-30)21-22-32-34(27-15-17-28(45-4)18-16-27)26(3)31-14-11-13-23-41(31)32/h11,13-23,25H,5-10,12,24H2,1-4H3/b22-21+,33-25-,38-35+.
What are the key properties of (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?
(2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 728.04 g/mol, XLogP of 8.56, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 130310497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).