N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C26H21N5OS3 — CID 22994130

About N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide

N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 22994130) has the molecular formula C26H21N5OS3 and a molecular weight of 515.69 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
• PubChem CID: 22994130
• Molecular Formula: C26H21N5OS3
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.09
• IUPAC Name: N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
• SMILES: CSc1cccc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccccc5)c4)cs3)s2)c1
• InChI: InChI=1S/C26H21N5OS3/c1-33-20-12-6-11-19(14-20)29-26-31-23(27)22(35-26)25-30-21(15-34-25)17-9-5-10-18(13-17)28-24(32)16-7-3-2-4-8-16/h2-15H,27H2,1H3,(H,28,32)(H,29,31)
• InChIKey: XYYADYVAACEYQX-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?

The IUPAC name of N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 22994130) is N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

What is the SMILES notation for N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?

The canonical SMILES for N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide is CSc1cccc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccccc5)c4)cs3)s2)c1.

What is the InChIKey of N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?

The InChIKey is XYYADYVAACEYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS3/c1-33-20-12-6-11-19(14-20)29-26-31-23(27)22(35-26)25-30-21(15-34-25)17-9-5-10-18(13-17)28-24(32)16-7-3-2-4-8-16/h2-15H,27H2,1H3,(H,28,32)(H,29,31).

What are the key properties of N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?

N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 515.69 g/mol, XLogP of 7.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 22994130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).