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

C23H18FN3O3S2 — CID 18913016

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

2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 18913016) has the molecular formula C23H18FN3O3S2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• PubChem CID: 18913016
• Molecular Formula: C23H18FN3O3S2
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.08
• IUPAC Name: 2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• SMILES: COc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4ccccc4F)c3)sc2c1
• InChI: InChI=1S/C23H18FN3O3S2/c1-30-15-9-10-19-20(12-15)32-23(26-19)27-21(28)13-31-16-6-4-5-14(11-16)25-22(29)17-7-2-3-8-18(17)24/h2-12H,13H2,1H3,(H,25,29)(H,26,27,28)
• InChIKey: AWVWVLYLFATKPU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (CID 18913016) is 2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is COc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4ccccc4F)c3)sc2c1.

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

The InChIKey is AWVWVLYLFATKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S2/c1-30-15-9-10-19-20(12-15)32-23(26-19)27-21(28)13-31-16-6-4-5-14(11-16)25-22(29)17-7-2-3-8-18(17)24/h2-12H,13H2,1H3,(H,25,29)(H,26,27,28).

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

2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 467.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18913016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).