(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide

C24H22Cl2FN5O5S — CID 162662900

About (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide (PubChem CID 162662900) has the molecular formula C24H22Cl2FN5O5S and a molecular weight of 582.44 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
• PubChem CID: 162662900
• Molecular Formula: C24H22Cl2FN5O5S
• Molecular Weight: 582.44 g/mol
• Exact Mass: 581.07
• IUPAC Name: (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
• SMILES: CO[C@@H]1C(n2cc(-c3ccc(Cl)c(Cl)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
• InChI: InChI=1S/C24H22Cl2FN5O5S/c1-31(11-3-6-14-17(7-11)38-10-28-14)24(35)23-22(36-2)20(21(34)16(9-33)37-23)32-8-15(29-30-32)12-4-5-13(25)18(26)19(12)27/h3-8,10,16,20-23,33-34H,9H2,1-2H3/t16-,20?,21+,22-,23-/m1/s1
• InChIKey: HJFUZTRJZDWWPG-COQINHEUSA-N
• XLogP: 3.34
• TPSA: 122.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.44
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide?

The IUPAC name of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide (CID 162662900) is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide.

What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide?

The canonical SMILES for (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide is CO[C@@H]1C(n2cc(-c3ccc(Cl)c(Cl)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1.

What is the InChIKey of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide?

The InChIKey is HJFUZTRJZDWWPG-COQINHEUSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O5S/c1-31(11-3-6-14-17(7-11)38-10-28-14)24(35)23-22(36-2)20(21(34)16(9-33)37-23)32-8-15(29-30-32)12-4-5-13(25)18(26)19(12)27/h3-8,10,16,20-23,33-34H,9H2,1-2H3/t16-,20?,21+,22-,23-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide?

(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide has a molecular weight of 582.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 162662900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).