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

C22H19FN4O3S2 — CID 46181055

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

(2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid (PubChem CID 46181055) has the molecular formula C22H19FN4O3S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid
• PubChem CID: 46181055
• Molecular Formula: C22H19FN4O3S2
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.09
• IUPAC Name: (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=S)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1)C(=O)O
• InChI: InChI=1S/C22H19FN4O3S2/c1-11(2)19(21(28)29)26-20(31)17-10-16(27-30-17)12-3-6-14(7-4-12)24-22-25-15-8-5-13(23)9-18(15)32-22/h3-11,19H,1-2H3,(H,24,25)(H,26,31)(H,28,29)/t19-/m0/s1
• InChIKey: BCZMQQUNIAWZRF-IBGZPJMESA-N
• XLogP: 5.21
• TPSA: 100.28 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	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid (CID 46181055) is (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=S)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1)C(=O)O.

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

The InChIKey is BCZMQQUNIAWZRF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19FN4O3S2/c1-11(2)19(21(28)29)26-20(31)17-10-16(27-30-17)12-3-6-14(7-4-12)24-22-25-15-8-5-13(23)9-18(15)32-22/h3-11,19H,1-2H3,(H,24,25)(H,26,31)(H,28,29)/t19-/m0/s1.

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

(2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid has a molecular weight of 470.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 46181055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).