[(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

C24H22N2O4S2 — CID 118082130

IUPAC[(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
SMILESCOc1ccc(N2c3ccc(/C=C4\SC(=S)N(COC=O)C4=O)cc3[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C24H22N2O4S2/c1-29-17-8-6-16(7-9-17)26-20-4-2-3-18(20)19-11-15(5-10-21(19)26)12-22-23(28)25(13-30-14-27)24(31)32-22/h5-12,14,18,20H,2-4,13H2,1H3/b22-12-/t18-,20-/m0/s1
InChIKeyGOIVYUBEUOYICU-ULQGWSIBSA-N
MW466.58 g/mol
LogP4.81
Rot. Bonds6

About [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

[(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (PubChem CID 118082130) has the molecular formula C24H22N2O4S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.

Molecular Properties

Compound Name[(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
PubChem CID118082130
Molecular FormulaC24H22N2O4S2
Molecular Weight466.58 g/mol
Exact Mass466.10
IUPAC Name[(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
SMILESCOc1ccc(N2c3ccc(/C=C4\SC(=S)N(COC=O)C4=O)cc3[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C24H22N2O4S2/c1-29-17-8-6-16(7-9-17)26-20-4-2-3-18(20)19-11-15(5-10-21(19)26)12-22-23(28)25(13-30-14-27)24(31)32-22/h5-12,14,18,20H,2-4,13H2,1H3/b22-12-/t18-,20-/m0/s1
InChIKeyGOIVYUBEUOYICU-ULQGWSIBSA-N
XLogP4.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate with MolForge

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Related Compounds

2-[(5E)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58454911
[5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 76790812
[5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 76790793
2-[[2-[(5E)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid;2-[[2-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 158473972
2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate
CID 58454806
(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
(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
3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 58371315
5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde
CID 58454838
methyl 4-[(E)-2-[4-[7-[(E)-[3-(2-amino-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]benzoate
CID 118013395
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-[(5Z)-5-[[(3aS,8bR)-4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 95710314

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?
The IUPAC name of [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (CID 118082130) is [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.
What is the SMILES notation for [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?
The canonical SMILES for [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is COc1ccc(N2c3ccc(/C=C4\SC(=S)N(COC=O)C4=O)cc3[C@@H]3CCC[C@@H]32)cc1.
What is the InChIKey of [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?
The InChIKey is GOIVYUBEUOYICU-ULQGWSIBSA-N. The full InChI is InChI=1S/C24H22N2O4S2/c1-29-17-8-6-16(7-9-17)26-20-4-2-3-18(20)19-11-15(5-10-21(19)26)12-22-23(28)25(13-30-14-27)24(31)32-22/h5-12,14,18,20H,2-4,13H2,1H3/b22-12-/t18-,20-/m0/s1.
What are the key properties of [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?
[(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate has a molecular weight of 466.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is sourced from PubChem (CID 118082130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).