2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C42H37N3O4S3 — CID 177458431

IUPAC2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)/C(=c2/s/c(=C/C3=CCC4C(=C3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C42H37N3O4S3/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,16-20,22-24,31,34-35H,2,9,14-15,21,25H2,1H3,(H,46,47)/b36-24+,41-38-
InChIKeyOIPABPJFRUDZPS-YIVSFYALSA-N
MW743.98 g/mol
LogP6.67
Rot. Bonds8

About 2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 177458431) has the molecular formula C42H37N3O4S3 and a molecular weight of 743.98 g/mol. Its IUPAC name is 2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID177458431
Molecular FormulaC42H37N3O4S3
Molecular Weight743.98 g/mol
Exact Mass743.19
IUPAC Name2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)/C(=c2/s/c(=C/C3=CCC4C(=C3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C42H37N3O4S3/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,16-20,22-24,31,34-35H,2,9,14-15,21,25H2,1H3,(H,46,47)/b36-24+,41-38-
InChIKeyOIPABPJFRUDZPS-YIVSFYALSA-N
XLogP6.67
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.98
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 177458431) is 2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-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-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCN1C(=O)/C(=c2/s/c(=C/C3=CCC4C(=C3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S.
What is the InChIKey of 2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OIPABPJFRUDZPS-YIVSFYALSA-N. The full InChI is InChI=1S/C42H37N3O4S3/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,16-20,22-24,31,34-35H,2,9,14-15,21,25H2,1H3,(H,46,47)/b36-24+,41-38-.
What are the key properties of 2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 743.98 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,4a,5,8b-hexahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 177458431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).