[4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate

C29H25N3O4S3 — CID 76788086

IUPAC[4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate
SMILESC=CCN1C(=O)C(=c2sc(=Cc3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2COC=O)SC1=S
InChIInChI=1S/C29H25N3O4S3/c1-2-13-30-27(35)25(39-29(30)37)28-31(16-36-17-33)26(34)24(38-28)15-18-11-12-23-21(14-18)20-9-6-10-22(20)32(23)19-7-4-3-5-8-19/h2-5,7-8,11-12,14-15,17,20,22H,1,6,9-10,13,16H2
InChIKeyDXLXDXQILAUDMH-UHFFFAOYSA-N
MW575.74 g/mol
LogP3.81
Rot. Bonds7

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

[4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate (PubChem CID 76788086) has the molecular formula C29H25N3O4S3 and a molecular weight of 575.74 g/mol. Its IUPAC name is [4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate.

Molecular Properties

Compound Name[4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate
PubChem CID76788086
Molecular FormulaC29H25N3O4S3
Molecular Weight575.74 g/mol
Exact Mass575.10
IUPAC Name[4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate
SMILESC=CCN1C(=O)C(=c2sc(=Cc3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2COC=O)SC1=S
InChIInChI=1S/C29H25N3O4S3/c1-2-13-30-27(35)25(39-29(30)37)28-31(16-36-17-33)26(34)24(38-28)15-18-11-12-23-21(14-18)20-9-6-10-22(20)32(23)19-7-4-3-5-8-19/h2-5,7-8,11-12,14-15,17,20,22H,1,6,9-10,13,16H2
InChIKeyDXLXDXQILAUDMH-UHFFFAOYSA-N
XLogP3.81
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-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]acetic acid
CID 177410860
2-[2-(3-ethyl-4-oxo-2-sulfanylidene-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]acetic acid
CID 76790834
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
[(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate
CID 118133703
(2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one
CID 88893548
2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-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]acetic acid
CID 177419539
(2E,5E)-3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
CID 72944508
ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 118667597
3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
CID 123855997
2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 76790781
2-[(2Z,5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-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 118136251
8-[(5E)-5-[(5Z)-3-(carboxymethyl)-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]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]octanoic acid
CID 58321437

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate?
The IUPAC name of [4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate (CID 76788086) is [4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate.
What is the SMILES notation for [4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate?
The canonical SMILES for [4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate is C=CCN1C(=O)C(=c2sc(=Cc3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2COC=O)SC1=S.
What is the InChIKey of [4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate?
The InChIKey is DXLXDXQILAUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S3/c1-2-13-30-27(35)25(39-29(30)37)28-31(16-36-17-33)26(34)24(38-28)15-18-11-12-23-21(14-18)20-9-6-10-22(20)32(23)19-7-4-3-5-8-19/h2-5,7-8,11-12,14-15,17,20,22H,1,6,9-10,13,16H2.
What are the key properties of [4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate?
[4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate has a molecular weight of 575.74 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate is sourced from PubChem (CID 76788086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).