(2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol

C22H24FIN6O4S — CID 168949812

About (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol

(2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol (PubChem CID 168949812) has the molecular formula C22H24FIN6O4S and a molecular weight of 614.44 g/mol. Its IUPAC name is (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol.

Molecular Properties

• Compound Name: (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol
• PubChem CID: 168949812
• Molecular Formula: C22H24FIN6O4S
• Molecular Weight: 614.44 g/mol
• Exact Mass: 614.06
• IUPAC Name: (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol
• SMILES: CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc3sc(C)nc3cc2F)C(O)C1n1cc(I)cn1
• InChI: InChI=1S/C22H24FIN6O4S/c1-9(31)19-20(33-4)17(29-8-12(24)7-25-29)18(32)21(34-19)22-26-10(2)28-30(22)15-6-16-14(5-13(15)23)27-11(3)35-16/h5-9,17-21,31-32H,1-4H3/t9?,17?,18?,19?,20-,21-/m1/s1
• InChIKey: BZMVHVGLIXSFLS-DTRBHYSRSA-N
• XLogP: 2.87
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.44
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol?

The IUPAC name of (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol (CID 168949812) is (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol.

What is the SMILES notation for (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol?

The canonical SMILES for (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol is CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc3sc(C)nc3cc2F)C(O)C1n1cc(I)cn1.

What is the InChIKey of (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol?

The InChIKey is BZMVHVGLIXSFLS-DTRBHYSRSA-N. The full InChI is InChI=1S/C22H24FIN6O4S/c1-9(31)19-20(33-4)17(29-8-12(24)7-25-29)18(32)21(34-19)22-26-10(2)28-30(22)15-6-16-14(5-13(15)23)27-11(3)35-16/h5-9,17-21,31-32H,1-4H3/t9?,17?,18?,19?,20-,21-/m1/s1.

What are the key properties of (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol?

(2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol has a molecular weight of 614.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[2-(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-4-(4-iodopyrazol-1-yl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 168949812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).