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

C23H24ClN3O2S2 — CID 18900590

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

N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 18900590) has the molecular formula C23H24ClN3O2S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
• PubChem CID: 18900590
• Molecular Formula: C23H24ClN3O2S2
• Molecular Weight: 474.05 g/mol
• Exact Mass: 473.10
• IUPAC Name: N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccccc3Cl)cs2)c1
• InChI: InChI=1S/C23H24ClN3O2S2/c1-23(2,3)12-20(28)25-15-7-6-8-16(11-15)30-14-21(29)27-22-26-19(13-31-22)17-9-4-5-10-18(17)24/h4-11,13H,12,14H2,1-3H3,(H,25,28)(H,26,27,29)
• InChIKey: IZJIZDDXHUPGTO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.05
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 18900590) is N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccccc3Cl)cs2)c1.

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

The InChIKey is IZJIZDDXHUPGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S2/c1-23(2,3)12-20(28)25-15-7-6-8-16(11-15)30-14-21(29)27-22-26-19(13-31-22)17-9-4-5-10-18(17)24/h4-11,13H,12,14H2,1-3H3,(H,25,28)(H,26,27,29).

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

N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 474.05 g/mol, XLogP of 6.57, 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-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18900590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).