4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

C21H15N5OS3 — CID 46643824

About 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (PubChem CID 46643824) has the molecular formula C21H15N5OS3 and a molecular weight of 449.59 g/mol. Its IUPAC name is 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

Molecular Properties

• Compound Name: 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
• PubChem CID: 46643824
• Molecular Formula: C21H15N5OS3
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.04
• IUPAC Name: 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
• SMILES: N#CC(C(=O)CSc1nnc(Nc2ccccc2)s1)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C21H15N5OS3/c22-11-16(19-24-17(12-28-19)14-7-3-1-4-8-14)18(27)13-29-21-26-25-20(30-21)23-15-9-5-2-6-10-15/h1-10,12,16H,13H2,(H,23,25)
• InChIKey: GTYQBUSYPYRNBS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?

The IUPAC name of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (CID 46643824) is 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

What is the SMILES notation for 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?

The canonical SMILES for 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is N#CC(C(=O)CSc1nnc(Nc2ccccc2)s1)c1nc(-c2ccccc2)cs1.

What is the InChIKey of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?

The InChIKey is GTYQBUSYPYRNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS3/c22-11-16(19-24-17(12-28-19)14-7-3-1-4-8-14)18(27)13-29-21-26-25-20(30-21)23-15-9-5-2-6-10-15/h1-10,12,16H,13H2,(H,23,25).

What are the key properties of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?

4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile has a molecular weight of 449.59 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is sourced from PubChem (CID 46643824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).