1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C23H14Cl2N4O3S3 — CID 18816212

About 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18816212) has the molecular formula C23H14Cl2N4O3S3 and a molecular weight of 561.50 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18816212
• Molecular Formula: C23H14Cl2N4O3S3
• Molecular Weight: 561.50 g/mol
• Exact Mass: 559.96
• IUPAC Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C1c1cccnc1)c1cccs1
• InChI: InChI=1S/C23H14Cl2N4O3S3/c24-14-6-5-13(15(25)9-14)11-34-23-28-27-22(35-23)29-18(12-3-1-7-26-10-12)17(20(31)21(29)32)19(30)16-4-2-8-33-16/h1-10,18,31H,11H2
• InChIKey: QQKYIEKMVCEDBC-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 18816212) is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C1c1cccnc1)c1cccs1.

What is the InChIKey of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is QQKYIEKMVCEDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N4O3S3/c24-14-6-5-13(15(25)9-14)11-34-23-28-27-22(35-23)29-18(12-3-1-7-26-10-12)17(20(31)21(29)32)19(30)16-4-2-8-33-16/h1-10,18,31H,11H2.

What are the key properties of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 561.50 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18816212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).