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

C39H41N3O5S4 — CID 130313234

IUPAC2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc(CCc4c(-c5ccc(OC)cc5)c(C)c5ccccn45)s3)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C39H41N3O5S4/c1-4-5-6-7-8-10-22-41-37(46)35(51-39(41)48)38-42(24-33(43)44)36(45)32(50-38)23-29-18-17-28(49-29)19-20-31-34(26-13-15-27(47-3)16-14-26)25(2)30-12-9-11-21-40(30)31/h9,11-18,21,23H,4-8,10,19-20,22,24H2,1-3H3,(H,43,44)/b32-23-,38-35+
InChIKeyGMRHJEHGTOGUQW-PWYWUQGYSA-N
MW760.04 g/mol
LogP7.24
Rot. Bonds15

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

2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 130313234) has the molecular formula C39H41N3O5S4 and a molecular weight of 760.04 g/mol. Its IUPAC name is 2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID130313234
Molecular FormulaC39H41N3O5S4
Molecular Weight760.04 g/mol
Exact Mass759.19
IUPAC Name2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc(CCc4c(-c5ccc(OC)cc5)c(C)c5ccccn45)s3)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C39H41N3O5S4/c1-4-5-6-7-8-10-22-41-37(46)35(51-39(41)48)38-42(24-33(43)44)36(45)32(50-38)23-29-18-17-28(49-29)19-20-31-34(26-13-15-27(47-3)16-14-26)25(2)30-12-9-11-21-40(30)31/h9,11-18,21,23H,4-8,10,19-20,22,24H2,1-3H3,(H,43,44)/b32-23-,38-35+
InChIKeyGMRHJEHGTOGUQW-PWYWUQGYSA-N
XLogP7.24
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.04
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 130313234) is 2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc(CCc4c(-c5ccc(OC)cc5)c(C)c5ccccn45)s3)c(=O)n2CC(=O)O)SC1=S.
What is the InChIKey of 2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is GMRHJEHGTOGUQW-PWYWUQGYSA-N. The full InChI is InChI=1S/C39H41N3O5S4/c1-4-5-6-7-8-10-22-41-37(46)35(51-39(41)48)38-42(24-33(43)44)36(45)32(50-38)23-29-18-17-28(49-29)19-20-31-34(26-13-15-27(47-3)16-14-26)25(2)30-12-9-11-21-40(30)31/h9,11-18,21,23H,4-8,10,19-20,22,24H2,1-3H3,(H,43,44)/b32-23-,38-35+.
What are the key properties of 2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 760.04 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5Z)-5-[[5-[2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethyl]thiophen-2-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 130313234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).