N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide

C17H16N4OS3 — CID 24647566

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide (PubChem CID 24647566) has the molecular formula C17H16N4OS3 and a molecular weight of 388.54 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
• PubChem CID: 24647566
• Molecular Formula: C17H16N4OS3
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.05
• IUPAC Name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
• SMILES: Cc1ccc(-c2csc(=S)n2CC(=O)Nc2nnc(C3CC3)s2)cc1
• InChI: InChI=1S/C17H16N4OS3/c1-10-2-4-11(5-3-10)13-9-24-17(23)21(13)8-14(22)18-16-20-19-15(25-16)12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,18,20,22)
• InChIKey: XKVNKODHNBWIJR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?

The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide (CID 24647566) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide.

What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?

The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide is Cc1ccc(-c2csc(=S)n2CC(=O)Nc2nnc(C3CC3)s2)cc1.

What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?

The InChIKey is XKVNKODHNBWIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS3/c1-10-2-4-11(5-3-10)13-9-24-17(23)21(13)8-14(22)18-16-20-19-15(25-16)12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,18,20,22).

What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide is sourced from PubChem (CID 24647566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).