N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

C21H17Cl2N3O2S2 — CID 3648620

About N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3648620) has the molecular formula C21H17Cl2N3O2S2 and a molecular weight of 478.43 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3648620
• Molecular Formula: C21H17Cl2N3O2S2
• Molecular Weight: 478.43 g/mol
• Exact Mass: 477.01
• IUPAC Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc2oc(SCc3nc(C(=O)NCCc4ccc(Cl)cc4Cl)cs3)nc2c1
• InChI: InChI=1S/C21H17Cl2N3O2S2/c1-12-2-5-18-16(8-12)26-21(28-18)30-11-19-25-17(10-29-19)20(27)24-7-6-13-3-4-14(22)9-15(13)23/h2-5,8-10H,6-7,11H2,1H3,(H,24,27)
• InChIKey: MCYPRKWSNYAYQE-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 3648620) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is Cc1ccc2oc(SCc3nc(C(=O)NCCc4ccc(Cl)cc4Cl)cs3)nc2c1.

What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is MCYPRKWSNYAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S2/c1-12-2-5-18-16(8-12)26-21(28-18)30-11-19-25-17(10-29-19)20(27)24-7-6-13-3-4-14(22)9-15(13)23/h2-5,8-10H,6-7,11H2,1H3,(H,24,27).

What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 478.43 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3648620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).