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

C24H23BrFN5O5S — CID 155201764

IUPAC(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
SMILESCO[C@@H]1C(n2cc(-c3ccc(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIInChI=1S/C24H23BrFN5O5S/c1-30(13-4-6-16-19(8-13)37-11-27-16)24(34)23-22(35-2)20(21(33)18(10-32)36-23)31-9-17(28-29-31)12-3-5-14(25)15(26)7-12/h3-9,11,18,20-23,32-33H,10H2,1-2H3/t18-,20?,21+,22-,23-/m1/s1
InChIKeyLTXRUDXFIJFKCA-PZIBLRAKSA-N
MW592.45 g/mol
LogP2.80
Rot. Bonds6

About (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-3-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-(4-bromo-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide (PubChem CID 155201764) has the molecular formula C24H23BrFN5O5S and a molecular weight of 592.45 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-3-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-(4-bromo-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
PubChem CID155201764
Molecular FormulaC24H23BrFN5O5S
Molecular Weight592.45 g/mol
Exact Mass591.06
IUPAC Name(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
SMILESCO[C@@H]1C(n2cc(-c3ccc(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIInChI=1S/C24H23BrFN5O5S/c1-30(13-4-6-16-19(8-13)37-11-27-16)24(34)23-22(35-2)20(21(33)18(10-32)36-23)31-9-17(28-29-31)12-3-5-14(25)15(26)7-12/h3-9,11,18,20-23,32-33H,10H2,1-2H3/t18-,20?,21+,22-,23-/m1/s1
InChIKeyLTXRUDXFIJFKCA-PZIBLRAKSA-N
XLogP2.80
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-3-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-(4-bromo-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide (CID 155201764) is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-3-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-(4-bromo-3-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-(4-bromo-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide is CO[C@@H]1C(n2cc(-c3ccc(Br)c(F)c3)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-(4-bromo-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide?
The InChIKey is LTXRUDXFIJFKCA-PZIBLRAKSA-N. The full InChI is InChI=1S/C24H23BrFN5O5S/c1-30(13-4-6-16-19(8-13)37-11-27-16)24(34)23-22(35-2)20(21(33)18(10-32)36-23)31-9-17(28-29-31)12-3-5-14(25)15(26)7-12/h3-9,11,18,20-23,32-33H,10H2,1-2H3/t18-,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-(4-bromo-3-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-(4-bromo-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide has a molecular weight of 592.45 g/mol, XLogP of 2.80, 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-(4-bromo-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 155201764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).