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

C25H23N3O4S2 — CID 72944401

IUPAC2-[[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
SMILESO=C(O)CNC(=O)CN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)SC1=S
InChIInChI=1S/C25H23N3O4S2/c29-22(26-13-23(30)31)14-27-24(32)21(34-25(27)33)12-15-9-10-20-18(11-15)17-7-4-8-19(17)28(20)16-5-2-1-3-6-16/h1-3,5-6,9-12,17,19H,4,7-8,13-14H2,(H,26,29)(H,30,31)/b21-12+
InChIKeyFZHQHIJWRFUYLX-CIAFOILYSA-N
MW493.61 g/mol
LogP3.88
Rot. Bonds6

About 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

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 (PubChem CID 72944401) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID72944401
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Name2-[[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
SMILESO=C(O)CNC(=O)CN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)SC1=S
InChIInChI=1S/C25H23N3O4S2/c29-22(26-13-23(30)31)14-27-24(32)21(34-25(27)33)12-15-9-10-20-18(11-15)17-7-4-8-19(17)28(20)16-5-2-1-3-6-16/h1-3,5-6,9-12,17,19H,4,7-8,13-14H2,(H,26,29)(H,30,31)/b21-12+
InChIKeyFZHQHIJWRFUYLX-CIAFOILYSA-N
XLogP3.88
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
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
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-[(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
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
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
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-[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
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-[(5E)-5-[(4-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 58371313
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
3-[(5E)-5-[(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 46847006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CNC(=O)CN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)SC1=S.
What is the InChIKey of 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?
The InChIKey is FZHQHIJWRFUYLX-CIAFOILYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c29-22(26-13-23(30)31)14-27-24(32)21(34-25(27)33)12-15-9-10-20-18(11-15)17-7-4-8-19(17)28(20)16-5-2-1-3-6-16/h1-3,5-6,9-12,17,19H,4,7-8,13-14H2,(H,26,29)(H,30,31)/b21-12+.
What are the key properties of 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?
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 has a molecular weight of 493.61 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72944401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).