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

C24H22N2O4S2 — CID 58454911

IUPAC2-[(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
SMILESCOc1ccc(N2c3ccc(/C=C4/SC(=S)N(CC(=O)O)C4=O)cc3C3CCCC32)cc1
InChIInChI=1S/C24H22N2O4S2/c1-30-16-8-6-15(7-9-16)26-19-4-2-3-17(19)18-11-14(5-10-20(18)26)12-21-23(29)25(13-22(27)28)24(31)32-21/h5-12,17,19H,2-4,13H2,1H3,(H,27,28)/b21-12+
InChIKeyOZVARWGQXROIBE-CIAFOILYSA-N
MW466.58 g/mol
LogP4.77
Rot. Bonds5

About 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

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 (PubChem CID 58454911) has the molecular formula C24H22N2O4S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID58454911
Molecular FormulaC24H22N2O4S2
Molecular Weight466.58 g/mol
Exact Mass466.10
IUPAC Name2-[(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
SMILESCOc1ccc(N2c3ccc(/C=C4/SC(=S)N(CC(=O)O)C4=O)cc3C3CCCC32)cc1
InChIInChI=1S/C24H22N2O4S2/c1-30-16-8-6-15(7-9-16)26-19-4-2-3-17(19)18-11-14(5-10-20(18)26)12-21-23(29)25(13-22(27)28)24(31)32-21/h5-12,17,19H,2-4,13H2,1H3,(H,27,28)/b21-12+
InChIKeyOZVARWGQXROIBE-CIAFOILYSA-N
XLogP4.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[(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
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
2-[(5Z)-5-[[(3aR,8bS)-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 95710317
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
2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 76652447
2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58321554
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 72944401
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
ethyl 2-[(5E)-5-[[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]acetate
CID 58454778
2-[(5E)-4-oxo-5-[(4-propyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 118668667
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2c3ccc(/C=C4/SC(=S)N(CC(=O)O)C4=O)cc3C3CCCC32)cc1.
What is the InChIKey of 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?
The InChIKey is OZVARWGQXROIBE-CIAFOILYSA-N. The full InChI is InChI=1S/C24H22N2O4S2/c1-30-16-8-6-15(7-9-16)26-19-4-2-3-17(19)18-11-14(5-10-20(18)26)12-21-23(29)25(13-22(27)28)24(31)32-21/h5-12,17,19H,2-4,13H2,1H3,(H,27,28)/b21-12+.
What are the key properties of 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?
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 has a molecular weight of 466.58 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58454911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).