2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

C18H18ClN5O2S2 — CID 56578149

About 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 56578149) has the molecular formula C18H18ClN5O2S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
• PubChem CID: 56578149
• Molecular Formula: C18H18ClN5O2S2
• Molecular Weight: 435.96 g/mol
• Exact Mass: 435.06
• IUPAC Name: 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
• SMILES: O=C(Cc1csc(COc2ccc(Cl)cc2)n1)NCc1n[nH]c(=S)n1C1CC1
• InChI: InChI=1S/C18H18ClN5O2S2/c19-11-1-5-14(6-2-11)26-9-17-21-12(10-28-17)7-16(25)20-8-15-22-23-18(27)24(15)13-3-4-13/h1-2,5-6,10,13H,3-4,7-9H2,(H,20,25)(H,23,27)
• InChIKey: ZRQMSSXUJIWBCG-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
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 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?

The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 56578149) is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.

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

The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is O=C(Cc1csc(COc2ccc(Cl)cc2)n1)NCc1n[nH]c(=S)n1C1CC1.

What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?

The InChIKey is ZRQMSSXUJIWBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S2/c19-11-1-5-14(6-2-11)26-9-17-21-12(10-28-17)7-16(25)20-8-15-22-23-18(27)24(15)13-3-4-13/h1-2,5-6,10,13H,3-4,7-9H2,(H,20,25)(H,23,27).

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

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 435.96 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 56578149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).