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

C26H22ClN3O4S2 — CID 18899438

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

N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18899438) has the molecular formula C26H22ClN3O4S2 and a molecular weight of 540.07 g/mol. Its IUPAC name is N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• PubChem CID: 18899438
• Molecular Formula: C26H22ClN3O4S2
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.07
• IUPAC Name: N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccccc4Cl)cs3)c2)cc1OC
• InChI: InChI=1S/C26H22ClN3O4S2/c1-33-22-11-10-16(12-23(22)34-2)25(32)28-17-6-5-7-18(13-17)35-15-24(31)30-26-29-21(14-36-26)19-8-3-4-9-20(19)27/h3-14H,15H2,1-2H3,(H,28,32)(H,29,30,31)
• InChIKey: XMZQNQMZZOVIAQ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18899438) is N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccccc4Cl)cs3)c2)cc1OC.

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

The InChIKey is XMZQNQMZZOVIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S2/c1-33-22-11-10-16(12-23(22)34-2)25(32)28-17-6-5-7-18(13-17)35-15-24(31)30-26-29-21(14-36-26)19-8-3-4-9-20(19)27/h3-14H,15H2,1-2H3,(H,28,32)(H,29,30,31).

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

N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 540.07 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18899438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).