N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H22ClN5O3S2 — CID 126362166

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126362166) has the molecular formula C24H22ClN5O3S2 and a molecular weight of 528.06 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126362166
• Molecular Formula: C24H22ClN5O3S2
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.09
• IUPAC Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C24H22ClN5O3S2/c1-3-12-30-21(13-33-20-7-5-4-6-19(20)32-2)28-29-24(30)35-15-22(31)27-23-26-18(14-34-23)16-8-10-17(25)11-9-16/h3-11,14H,1,12-13,15H2,2H3,(H,26,27,31)
• InChIKey: HFWMHBGCQKCWRS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126362166) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1.

What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is HFWMHBGCQKCWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S2/c1-3-12-30-21(13-33-20-7-5-4-6-19(20)32-2)28-29-24(30)35-15-22(31)27-23-26-18(14-34-23)16-8-10-17(25)11-9-16/h3-11,14H,1,12-13,15H2,2H3,(H,26,27,31).

What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 528.06 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126362166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).