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

C51H48N6O9S4 — CID 158473972

About 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

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 (PubChem CID 158473972) has the molecular formula C51H48N6O9S4 and a molecular weight of 1017.25 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158473972
• Molecular Formula: C51H48N6O9S4
• Molecular Weight: 1017.25 g/mol
• Exact Mass: 1016.24
• IUPAC Name: 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
• SMILES: COc1ccc(N2c3ccc(/C=C4/SC(=S)N(CC(=O)NCC(=O)O)C4=O)cc3C3CCCC32)cc1.O=C(O)CNC(=O)CN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)SC1=S
• InChI: InChI=1S/C26H25N3O5S2.C25H23N3O4S2/c1-34-17-8-6-16(7-9-17)29-20-4-2-3-18(20)19-11-15(5-10-21(19)29)12-22-25(33)28(26(35)36-22)14-23(30)27-13-24(31)32;29-22(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/h5-12,18,20H,2-4,13-14H2,1H3,(H,27,30)(H,31,32);1-3,5-6,9-12,17,19H,4,7-8,13-14H2,(H,26,29)(H,30,31)/b22-12+;21-12+
• InChIKey: HGRVXTIMVVCQCL-BOQZTBECSA-N
• XLogP: 7.76
• TPSA: 189.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.25
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(N2c3ccc(/C=C4/SC(=S)N(CC(=O)NCC(=O)O)C4=O)cc3C3CCCC32)cc1.O=C(O)CNC(=O)CN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)SC1=S.

What is the InChIKey of 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?

The InChIKey is HGRVXTIMVVCQCL-BOQZTBECSA-N. The full InChI is InChI=1S/C26H25N3O5S2.C25H23N3O4S2/c1-34-17-8-6-16(7-9-17)29-20-4-2-3-18(20)19-11-15(5-10-21(19)29)12-22-25(33)28(26(35)36-22)14-23(30)27-13-24(31)32;29-22(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/h5-12,18,20H,2-4,13-14H2,1H3,(H,27,30)(H,31,32);1-3,5-6,9-12,17,19H,4,7-8,13-14H2,(H,26,29)(H,30,31)/b22-12+;21-12+.

What are the key properties of 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?

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 has a molecular weight of 1017.25 g/mol, XLogP of 7.76, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158473972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).