N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H16FN5OS3 — CID 4659794

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4659794) has the molecular formula C20H16FN5OS3 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4659794
• Molecular Formula: C20H16FN5OS3
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.05
• IUPAC Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1
• InChI: InChI=1S/C20H16FN5OS3/c1-12-4-2-3-5-15(12)22-19-25-26-20(30-19)29-11-17(27)24-18-23-16(10-28-18)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,22,25)(H,23,24,27)
• InChIKey: ACXJHVURVJBUME-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 4659794) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1.

What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ACXJHVURVJBUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS3/c1-12-4-2-3-5-15(12)22-19-25-26-20(30-19)29-11-17(27)24-18-23-16(10-28-18)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,22,25)(H,23,24,27).

What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4659794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).