(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

C22H19FN4O3S2 — CID 73349048

About (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 73349048) has the molecular formula C22H19FN4O3S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 73349048
• Molecular Formula: C22H19FN4O3S2
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.09
• IUPAC Name: (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)c1ncc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)s1)C(=O)O
• InChI: InChI=1S/C22H19FN4O3S2/c1-11(2)18(21(29)30)27-19(28)20-24-10-17(31-20)12-3-6-14(7-4-12)25-22-26-15-8-5-13(23)9-16(15)32-22/h3-11,18H,1-2H3,(H,25,26)(H,27,28)(H,29,30)/t18-/m0/s1
• InChIKey: MBSVRVAKCXAAHO-SFHVURJKSA-N
• XLogP: 5.14
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (CID 73349048) is (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ncc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)s1)C(=O)O.

What is the InChIKey of (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is MBSVRVAKCXAAHO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19FN4O3S2/c1-11(2)18(21(29)30)27-19(28)20-24-10-17(31-20)12-3-6-14(7-4-12)25-22-26-15-8-5-13(23)9-16(15)32-22/h3-11,18H,1-2H3,(H,25,26)(H,27,28)(H,29,30)/t18-/m0/s1.

What are the key properties of (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?

(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 470.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 73349048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).