pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate

C30H24N2O4S2 — CID 156713217

About pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate

pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate (PubChem CID 156713217) has the molecular formula C30H24N2O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate
• PubChem CID: 156713217
• Molecular Formula: C30H24N2O4S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.12
• IUPAC Name: pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate
• SMILES: O=C(OCc1ccccn1)c1ccc(-c2ccc(CC/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)cc1
• InChI: InChI=1S/C30H24N2O4S2/c33-28-27(38-30(37)32(28)19-21-7-2-1-3-8-21)11-6-10-25-16-17-26(36-25)22-12-14-23(15-13-22)29(34)35-20-24-9-4-5-18-31-24/h1-5,7-9,11-18H,6,10,19-20H2/b27-11+
• InChIKey: HHIGZVDYDVCSKZ-LUOAPIJWSA-N
• XLogP: 6.58
• TPSA: 72.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate?

The IUPAC name of pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate (CID 156713217) is pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate.

What is the SMILES notation for pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate?

The canonical SMILES for pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate is O=C(OCc1ccccn1)c1ccc(-c2ccc(CC/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)cc1.

What is the InChIKey of pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate?

The InChIKey is HHIGZVDYDVCSKZ-LUOAPIJWSA-N. The full InChI is InChI=1S/C30H24N2O4S2/c33-28-27(38-30(37)32(28)19-21-7-2-1-3-8-21)11-6-10-25-16-17-26(36-25)22-12-14-23(15-13-22)29(34)35-20-24-9-4-5-18-31-24/h1-5,7-9,11-18H,6,10,19-20H2/b27-11+.

What are the key properties of pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate?

pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate has a molecular weight of 540.67 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate is sourced from PubChem (CID 156713217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).