carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

C48H43N3O7S3 — CID 123295957

About carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 123295957) has the molecular formula C48H43N3O7S3 and a molecular weight of 870.09 g/mol. Its IUPAC name is carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 123295957
• Molecular Formula: C48H43N3O7S3
• Molecular Weight: 870.09 g/mol
• Exact Mass: 869.23
• IUPAC Name: carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCOc1ccc(/C=C2\c3ccccc3-c3ccc(N4c5ccc(/C=c6\s/c(=C7/SC(=S)N(CC)C7=O)n(CC(=O)O)c6=O)cc5C5CCCC54)cc32)cc1.O=C=O
• InChI: InChI=1S/C47H43N3O5S3.CO2/c1-3-5-8-22-55-31-18-14-28(15-19-31)23-36-33-11-7-6-10-32(33)34-20-17-30(26-37(34)36)50-39-13-9-12-35(39)38-24-29(16-21-40(38)50)25-41-44(53)49(27-42(51)52)46(57-41)43-45(54)48(4-2)47(56)58-43;2-1-3/h6-7,10-11,14-21,23-26,35,39H,3-5,8-9,12-13,22,27H2,1-2H3,(H,51,52);/b36-23+,41-25-,46-43+
• InChIKey: BJAGISXRKYELMG-IRPCCADQSA-N
• XLogP: 8.15
• TPSA: 126.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.09
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 123295957) is carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is CCCCCOc1ccc(/C=C2\c3ccccc3-c3ccc(N4c5ccc(/C=c6\s/c(=C7/SC(=S)N(CC)C7=O)n(CC(=O)O)c6=O)cc5C5CCCC54)cc32)cc1.O=C=O.

What is the InChIKey of carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is BJAGISXRKYELMG-IRPCCADQSA-N. The full InChI is InChI=1S/C47H43N3O5S3.CO2/c1-3-5-8-22-55-31-18-14-28(15-19-31)23-36-33-11-7-6-10-32(33)34-20-17-30(26-37(34)36)50-39-13-9-12-35(39)38-24-29(16-21-40(38)50)25-41-44(53)49(27-42(51)52)46(57-41)43-45(54)48(4-2)47(56)58-43;2-1-3/h6-7,10-11,14-21,23-26,35,39H,3-5,8-9,12-13,22,27H2,1-2H3,(H,51,52);/b36-23+,41-25-,46-43+;.

What are the key properties of carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?

carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 870.09 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[(2E,5Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[(9E)-9-[(4-pentoxyphenyl)methylidene]fluoren-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 123295957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).