1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one

C27H20N4O3S2 — CID 4696353

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 4696353) has the molecular formula C27H20N4O3S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
• PubChem CID: 4696353
• Molecular Formula: C27H20N4O3S2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.10
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
• SMILES: O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)C1c1cccnc1
• InChI: InChI=1S/C27H20N4O3S2/c32-21(14-13-18-8-3-1-4-9-18)22-23(20-12-7-15-28-16-20)31(25(34)24(22)33)26-29-30-27(36-26)35-17-19-10-5-2-6-11-19/h1-16,23,33H,17H2
• InChIKey: WHUWIGDKKJGRCR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one (CID 4696353) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one is O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)C1c1cccnc1.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?

The InChIKey is WHUWIGDKKJGRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3S2/c32-21(14-13-18-8-3-1-4-9-18)22-23(20-12-7-15-28-16-20)31(25(34)24(22)33)26-29-30-27(36-26)35-17-19-10-5-2-6-11-19/h1-16,23,33H,17H2.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 512.62 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4696353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).