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

C20H22N2O3S2 — CID 118668667

About 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

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 (PubChem CID 118668667) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118668667
• Molecular Formula: C20H22N2O3S2
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.11
• IUPAC Name: 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
• SMILES: CCCN1c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2C2CCCC21
• InChI: InChI=1S/C20H22N2O3S2/c1-2-8-21-15-5-3-4-13(15)14-9-12(6-7-16(14)21)10-17-19(25)22(11-18(23)24)20(26)27-17/h6-7,9-10,13,15H,2-5,8,11H2,1H3,(H,23,24)/b17-10+
• InChIKey: HZHVEUSHHRGHCO-LICLKQGHSA-N
• XLogP: 3.84
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCN1c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2C2CCCC21.

What is the InChIKey of 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?

The InChIKey is HZHVEUSHHRGHCO-LICLKQGHSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-2-8-21-15-5-3-4-13(15)14-9-12(6-7-16(14)21)10-17-19(25)22(11-18(23)24)20(26)27-17/h6-7,9-10,13,15H,2-5,8,11H2,1H3,(H,23,24)/b17-10+.

What are the key properties of 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?

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 has a molecular weight of 402.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118668667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).