2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C29H22FN3O3S2 — CID 21169184

About 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 21169184) has the molecular formula C29H22FN3O3S2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 21169184
• Molecular Formula: C29H22FN3O3S2
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: COc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)c4ccccc4F)cc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C29H22FN3O3S2/c1-36-20-13-16-24-25(17-20)38-29(32-24)33-28(35)26(18-7-3-2-4-8-18)37-21-14-11-19(12-15-21)31-27(34)22-9-5-6-10-23(22)30/h2-17,26H,1H3,(H,31,34)(H,32,33,35)
• InChIKey: IYSYHJLZSCFNJF-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 21169184) is 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)c4ccccc4F)cc3)c3ccccc3)sc2c1.

What is the InChIKey of 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is IYSYHJLZSCFNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O3S2/c1-36-20-13-16-24-25(17-20)38-29(32-24)33-28(35)26(18-7-3-2-4-8-18)37-21-14-11-19(12-15-21)31-27(34)22-9-5-6-10-23(22)30/h2-17,26H,1H3,(H,31,34)(H,32,33,35).

What are the key properties of 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 543.65 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21169184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).