Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate

C₁₉H₁₆ClF₂N₃O₄S — CID 156773682

About Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate

Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate (PubChem CID 156773682) has the molecular formula C₁₉H₁₆ClF₂N₃O₄S and a molecular weight of 455.87 g/mol. Its IUPAC name is methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate
• PubChem CID: 156773682
• Molecular Formula: C₁₉H₁₆ClF₂N₃O₄S
• Molecular Weight: 455.87 g/mol
• Exact Mass: 455.05
• IUPAC Name: methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cc(F)c(-c2ccc(F)c3sc(NC(=O)OC(C)(C)C)nc23)nc1Cl
• InChI: InChI=1S/C19H16ClF2N3O4S/c1-19(2,3)29-18(27)25-17-24-13-8(5-6-10(21)14(13)30-17)12-11(22)7-9(15(20)23-12)16(26)28-4/h5-7H,1-4H3,(H,24,25,27)
• InChIKey: OCRNPKBNRXJRKO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.87
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate?

The IUPAC name of Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate (CID 156773682) is methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate.

What is the SMILES notation for Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate?

The canonical SMILES for Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate is COC(=O)c1cc(F)c(-c2ccc(F)c3sc(NC(=O)OC(C)(C)C)nc23)nc1Cl.

What is the InChIKey of Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate?

The InChIKey is OCRNPKBNRXJRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O4S/c1-19(2,3)29-18(27)25-17-24-13-8(5-6-10(21)14(13)30-17)12-11(22)7-9(15(20)23-12)16(26)28-4/h5-7H,1-4H3,(H,24,25,27).

What are the key properties of Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate?

Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate has a molecular weight of 455.87 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 156773682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156773682 — identifiers, structure, computed properties (public domain)

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