ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

C31H29N3O5S2 — CID 118082132

IUPACethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESC=CCN1C(=O)S/C(=c2/s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2CC(=O)OCC)C1=O
InChIInChI=1S/C31H29N3O5S2/c1-3-15-32-29(37)27(41-31(32)38)30-33(18-26(35)39-4-2)28(36)25(40-30)17-19-13-14-24-22(16-19)21-11-8-12-23(21)34(24)20-9-6-5-7-10-20/h3,5-7,9-10,13-14,16-17,21,23H,1,4,8,11-12,15,18H2,2H3/b25-17+,30-27+
InChIKeyIJNRLRNHSWMRIQ-PHWBZJOPSA-N
MW587.72 g/mol
LogP4.08
Rot. Bonds7

About ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 118082132) has the molecular formula C31H29N3O5S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID118082132
Molecular FormulaC31H29N3O5S2
Molecular Weight587.72 g/mol
Exact Mass587.15
IUPAC Nameethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESC=CCN1C(=O)S/C(=c2/s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2CC(=O)OCC)C1=O
InChIInChI=1S/C31H29N3O5S2/c1-3-15-32-29(37)27(41-31(32)38)30-33(18-26(35)39-4-2)28(36)25(40-30)17-19-13-14-24-22(16-19)21-11-8-12-23(21)34(24)20-9-6-5-7-10-20/h3,5-7,9-10,13-14,16-17,21,23H,1,4,8,11-12,15,18H2,2H3/b25-17+,30-27+
InChIKeyIJNRLRNHSWMRIQ-PHWBZJOPSA-N
XLogP4.08
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 118082132) is ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is C=CCN1C(=O)S/C(=c2/s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2CC(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is IJNRLRNHSWMRIQ-PHWBZJOPSA-N. The full InChI is InChI=1S/C31H29N3O5S2/c1-3-15-32-29(37)27(41-31(32)38)30-33(18-26(35)39-4-2)28(36)25(40-30)17-19-13-14-24-22(16-19)21-11-8-12-23(21)34(24)20-9-6-5-7-10-20/h3,5-7,9-10,13-14,16-17,21,23H,1,4,8,11-12,15,18H2,2H3/b25-17+,30-27+.
What are the key properties of ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 587.72 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E,5E)-2-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 118082132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).