3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C24H20Br2N2O3S2 — CID 76736929

About 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 76736929) has the molecular formula C24H20Br2N2O3S2 and a molecular weight of 608.38 g/mol. Its IUPAC name is 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 76736929
• Molecular Formula: C24H20Br2N2O3S2
• Molecular Weight: 608.38 g/mol
• Exact Mass: 605.93
• IUPAC Name: 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C(=Cc2cc(Br)c3c(c2)C2CCCC2N3c2ccc(Br)cc2)SC1=S
• InChI: InChI=1S/C24H20Br2N2O3S2/c25-14-4-6-15(7-5-14)28-19-3-1-2-16(19)17-10-13(11-18(26)22(17)28)12-20-23(31)27(24(32)33-20)9-8-21(29)30/h4-7,10-12,16,19H,1-3,8-9H2,(H,29,30)
• InChIKey: QWPPCMUNDGGRNN-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.38
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 76736929) is 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)C(=Cc2cc(Br)c3c(c2)C2CCCC2N3c2ccc(Br)cc2)SC1=S.

What is the InChIKey of 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is QWPPCMUNDGGRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2N2O3S2/c25-14-4-6-15(7-5-14)28-19-3-1-2-16(19)17-10-13(11-18(26)22(17)28)12-20-23(31)27(24(32)33-20)9-8-21(29)30/h4-7,10-12,16,19H,1-3,8-9H2,(H,29,30).

What are the key properties of 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 608.38 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 76736929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).