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

C39H43N3O3S4 — CID 130310549

IUPAC(5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCN1C(=O)/C(=C2\SC(Cc3ccc(/C=C/c4c(-c5ccc(OC)cc5)c(C)c5ccccn45)s3)C(=O)N2CC)SC1=S
InChIInChI=1S/C39H43N3O3S4/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/h11,13-23,33H,5-10,12,24-25H2,1-4H3/b22-21+,38-35+
InChIKeyPSVZHCPJMNCYDI-VHKDQZGVSA-N
MW730.06 g/mol
LogP10.05
Rot. Bonds14

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

(5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 130310549) has the molecular formula C39H43N3O3S4 and a molecular weight of 730.06 g/mol. Its IUPAC name is (5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID130310549
Molecular FormulaC39H43N3O3S4
Molecular Weight730.06 g/mol
Exact Mass729.22
IUPAC Name(5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCN1C(=O)/C(=C2\SC(Cc3ccc(/C=C/c4c(-c5ccc(OC)cc5)c(C)c5ccccn45)s3)C(=O)N2CC)SC1=S
InChIInChI=1S/C39H43N3O3S4/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/h11,13-23,33H,5-10,12,24-25H2,1-4H3/b22-21+,38-35+
InChIKeyPSVZHCPJMNCYDI-VHKDQZGVSA-N
XLogP10.05
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.06
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 130310549) is (5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)/C(=C2\SC(Cc3ccc(/C=C/c4c(-c5ccc(OC)cc5)c(C)c5ccccn45)s3)C(=O)N2CC)SC1=S.
What is the InChIKey of (5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PSVZHCPJMNCYDI-VHKDQZGVSA-N. The full InChI is InChI=1S/C39H43N3O3S4/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/h11,13-23,33H,5-10,12,24-25H2,1-4H3/b22-21+,38-35+.
What are the key properties of (5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 730.06 g/mol, XLogP of 10.05, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[3-ethyl-5-[[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 130310549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).