N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

C27H24ClN3O4S2 — CID 18900715

About N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 18900715) has the molecular formula C27H24ClN3O4S2 and a molecular weight of 554.09 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
• PubChem CID: 18900715
• Molecular Formula: C27H24ClN3O4S2
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.09
• IUPAC Name: N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
• SMILES: COc1cccc(OC)c1C(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
• InChI: InChI=1S/C27H24ClN3O4S2/c1-16(25(32)31-27-30-21(15-36-27)17-10-12-18(28)13-11-17)37-20-7-4-6-19(14-20)29-26(33)24-22(34-2)8-5-9-23(24)35-3/h4-16H,1-3H3,(H,29,33)(H,30,31,32)
• InChIKey: QMQZEBAIPBRVKC-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The IUPAC name of N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 18900715) is N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

What is the SMILES notation for N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The canonical SMILES for N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1.

What is the InChIKey of N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The InChIKey is QMQZEBAIPBRVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S2/c1-16(25(32)31-27-30-21(15-36-27)17-10-12-18(28)13-11-17)37-20-7-4-6-19(14-20)29-26(33)24-22(34-2)8-5-9-23(24)35-3/h4-16H,1-3H3,(H,29,33)(H,30,31,32).

What are the key properties of N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?

N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 554.09 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 18900715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).