methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

C30H27N3O5S — CID 126398656

About methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126398656) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126398656
• Molecular Formula: C30H27N3O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.17
• IUPAC Name: methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(Cn2cc(/C=C3\S/C(=N\c4ccccc4)N(C[C@@H]4CCCO4)C3=O)c3ccccc32)o1
• InChI: InChI=1S/C30H27N3O5S/c1-36-29(35)26-14-13-23(38-26)18-32-17-20(24-11-5-6-12-25(24)32)16-27-28(34)33(19-22-10-7-15-37-22)30(39-27)31-21-8-3-2-4-9-21/h2-6,8-9,11-14,16-17,22H,7,10,15,18-19H2,1H3/b27-16-,31-30-/t22-/m0/s1
• InChIKey: VWNAWXNPFJERCZ-PZAKXZBBSA-N
• XLogP: 5.85
• TPSA: 86.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126398656) is methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C3\S/C(=N\c4ccccc4)N(C[C@@H]4CCCO4)C3=O)c3ccccc32)o1.

What is the InChIKey of methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

The InChIKey is VWNAWXNPFJERCZ-PZAKXZBBSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-36-29(35)26-14-13-23(38-26)18-32-17-20(24-11-5-6-12-25(24)32)16-27-28(34)33(19-22-10-7-15-37-22)30(39-27)31-21-8-3-2-4-9-21/h2-6,8-9,11-14,16-17,22H,7,10,15,18-19H2,1H3/b27-16-,31-30-/t22-/m0/s1.

What are the key properties of methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126398656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).