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

C40H33N3O2S3 — CID 88872122

IUPAC(5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=c2/[nH]c(=O)/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)s2)SC1=S
InChIInChI=1S/C40H33N3O2S3/c1-2-42-39(45)36(48-40(42)46)38-41-37(44)35(47-38)24-26-18-21-34-32(23-26)30-14-9-15-33(30)43(34)29-19-16-25(17-20-29)22-31(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,16-24,30,33H,2,9,14-15H2,1H3,(H,41,44)/b35-24-,38-36+
InChIKeySSERTGIXVOEUSJ-YFCFFPDESA-N
MW683.92 g/mol
LogP7.63
Rot. Bonds6

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

(5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88872122) has the molecular formula C40H33N3O2S3 and a molecular weight of 683.92 g/mol. Its IUPAC name is (5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID88872122
Molecular FormulaC40H33N3O2S3
Molecular Weight683.92 g/mol
Exact Mass683.17
IUPAC Name(5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=c2/[nH]c(=O)/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)s2)SC1=S
InChIInChI=1S/C40H33N3O2S3/c1-2-42-39(45)36(48-40(42)46)38-41-37(44)35(47-38)24-26-18-21-34-32(23-26)30-14-9-15-33(30)43(34)29-19-16-25(17-20-29)22-31(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,16-24,30,33H,2,9,14-15H2,1H3,(H,41,44)/b35-24-,38-36+
InChIKeySSERTGIXVOEUSJ-YFCFFPDESA-N
XLogP7.63
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.92
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88872122) is (5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=c2/[nH]c(=O)/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)s2)SC1=S.
What is the InChIKey of (5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SSERTGIXVOEUSJ-YFCFFPDESA-N. The full InChI is InChI=1S/C40H33N3O2S3/c1-2-42-39(45)36(48-40(42)46)38-41-37(44)35(47-38)24-26-18-21-34-32(23-26)30-14-9-15-33(30)43(34)29-19-16-25(17-20-29)22-31(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,16-24,30,33H,2,9,14-15H2,1H3,(H,41,44)/b35-24-,38-36+.
What are the key properties of (5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 683.92 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88872122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).