N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide

C25H19Cl2N3O2S2 — CID 18900520

About N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide

N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18900520) has the molecular formula C25H19Cl2N3O2S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
• PubChem CID: 18900520
• Molecular Formula: C25H19Cl2N3O2S2
• Molecular Weight: 528.49 g/mol
• Exact Mass: 527.03
• IUPAC Name: N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c2)cc1
• InChI: InChI=1S/C25H19Cl2N3O2S2/c1-15-5-7-16(8-6-15)24(32)28-18-3-2-4-19(12-18)33-14-23(31)30-25-29-22(13-34-25)17-9-10-20(26)21(27)11-17/h2-13H,14H2,1H3,(H,28,32)(H,29,30,31)
• InChIKey: MHYSEGMINIFPFV-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (CID 18900520) is N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c2)cc1.

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

The InChIKey is MHYSEGMINIFPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2S2/c1-15-5-7-16(8-6-15)24(32)28-18-3-2-4-19(12-18)33-14-23(31)30-25-29-22(13-34-25)17-9-10-20(26)21(27)11-17/h2-13H,14H2,1H3,(H,28,32)(H,29,30,31).

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

N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 528.49 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18900520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).