N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

C31H23Cl2N3O3S2 — CID 18899619

About N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 18899619) has the molecular formula C31H23Cl2N3O3S2 and a molecular weight of 620.58 g/mol. Its IUPAC name is N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
• PubChem CID: 18899619
• Molecular Formula: C31H23Cl2N3O3S2
• Molecular Weight: 620.58 g/mol
• Exact Mass: 619.06
• IUPAC Name: N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c3ccccc3)c2)c1
• InChI: InChI=1S/C31H23Cl2N3O3S2/c1-39-23-11-5-9-20(15-23)29(37)34-22-10-6-12-24(17-22)41-28(19-7-3-2-4-8-19)30(38)36-31-35-27(18-40-31)25-14-13-21(32)16-26(25)33/h2-18,28H,1H3,(H,34,37)(H,35,36,38)
• InChIKey: DZGBIUZOGMFGHW-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?

The IUPAC name of N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (CID 18899619) is N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?

The canonical SMILES for N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c3ccccc3)c2)c1.

What is the InChIKey of N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?

The InChIKey is DZGBIUZOGMFGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N3O3S2/c1-39-23-11-5-9-20(15-23)29(37)34-22-10-6-12-24(17-22)41-28(19-7-3-2-4-8-19)30(38)36-31-35-27(18-40-31)25-14-13-21(32)16-26(25)33/h2-18,28H,1H3,(H,34,37)(H,35,36,38).

What are the key properties of N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?

N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 620.58 g/mol, XLogP of 8.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 18899619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).