[5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

C27H25N3O7S2 — CID 76790812

About [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

[5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (PubChem CID 76790812) has the molecular formula C27H25N3O7S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.

Molecular Properties

• Compound Name: [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
• PubChem CID: 76790812
• Molecular Formula: C27H25N3O7S2
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.11
• IUPAC Name: [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
• SMILES: O=COCN1C(=O)C(=Cc2ccc3c(c2)C2CCCC2N3c2ccc(N(COC=O)COC=O)cc2)SC1=S
• InChI: InChI=1S/C27H25N3O7S2/c31-15-35-12-28(13-36-16-32)19-5-7-20(8-6-19)30-23-3-1-2-21(23)22-10-18(4-9-24(22)30)11-25-26(34)29(14-37-17-33)27(38)39-25/h4-11,15-17,21,23H,1-3,12-14H2
• InChIKey: PUUBKIDUILNSDG-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 105.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?

The IUPAC name of [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (CID 76790812) is [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.

What is the SMILES notation for [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?

The canonical SMILES for [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is O=COCN1C(=O)C(=Cc2ccc3c(c2)C2CCCC2N3c2ccc(N(COC=O)COC=O)cc2)SC1=S.

What is the InChIKey of [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?

The InChIKey is PUUBKIDUILNSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7S2/c31-15-35-12-28(13-36-16-32)19-5-7-20(8-6-19)30-23-3-1-2-21(23)22-10-18(4-9-24(22)30)11-25-26(34)29(14-37-17-33)27(38)39-25/h4-11,15-17,21,23H,1-3,12-14H2.

What are the key properties of [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?

[5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate has a molecular weight of 567.65 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is sourced from PubChem (CID 76790812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).