3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide

C29H23N3O2S3 — CID 19711998

About 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide

3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide (PubChem CID 19711998) has the molecular formula C29H23N3O2S3 and a molecular weight of 541.72 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
• PubChem CID: 19711998
• Molecular Formula: C29H23N3O2S3
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.10
• IUPAC Name: 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
• SMILES: Cc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4cccs4)cs3)c3ccccc3)cc2)c1
• InChI: InChI=1S/C29H23N3O2S3/c1-19-7-5-10-21(17-19)27(33)30-22-12-14-23(15-13-22)37-26(20-8-3-2-4-9-20)28(34)32-29-31-24(18-36-29)25-11-6-16-35-25/h2-18,26H,1H3,(H,30,33)(H,31,32,34)
• InChIKey: XGSQHQAJIJOYIM-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide?

The IUPAC name of 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide (CID 19711998) is 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4cccs4)cs3)c3ccccc3)cc2)c1.

What is the InChIKey of 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide?

The InChIKey is XGSQHQAJIJOYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2S3/c1-19-7-5-10-21(17-19)27(33)30-22-12-14-23(15-13-22)37-26(20-8-3-2-4-9-20)28(34)32-29-31-24(18-36-29)25-11-6-16-35-25/h2-18,26H,1H3,(H,30,33)(H,31,32,34).

What are the key properties of 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide?

3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide has a molecular weight of 541.72 g/mol, XLogP of 7.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19711998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).