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

C33H29N3O4S2 — CID 118013395

About 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

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 (PubChem CID 118013395) has the molecular formula C33H29N3O4S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118013395
• Molecular Formula: C33H29N3O4S2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.16
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(/C=C/c2ccc(N3c4ccc(/C=C5/SC(=S)N(CC(N)=O)C5=O)cc4C4CCCC43)cc2)cc1
• InChI: InChI=1S/C33H29N3O4S2/c1-40-32(39)23-12-7-20(8-13-23)5-6-21-9-14-24(15-10-21)36-27-4-2-3-25(27)26-17-22(11-16-28(26)36)18-29-31(38)35(19-30(34)37)33(41)42-29/h5-18,25,27H,2-4,19H2,1H3,(H2,34,37)/b6-5+,29-18+
• InChIKey: AMDBDUFWJYUQAE-QUQQUXLOSA-N
• XLogP: 6.12
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(/C=C/c2ccc(N3c4ccc(/C=C5/SC(=S)N(CC(N)=O)C5=O)cc4C4CCCC43)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is AMDBDUFWJYUQAE-QUQQUXLOSA-N. The full InChI is InChI=1S/C33H29N3O4S2/c1-40-32(39)23-12-7-20(8-13-23)5-6-21-9-14-24(15-10-21)36-27-4-2-3-25(27)26-17-22(11-16-28(26)36)18-29-31(38)35(19-30(34)37)33(41)42-29/h5-18,25,27H,2-4,19H2,1H3,(H2,34,37)/b6-5+,29-18+.

What are the key properties of 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?

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 has a molecular weight of 595.75 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118013395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).