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

C24H22BrF2N5O5S — CID 155201773

IUPAC(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
SMILESCO[C@@H]1C(n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIInChI=1S/C24H22BrF2N5O5S/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)19(27)18(12)26/h3-8,10,16,20-23,33-34H,9H2,1-2H3/t16-,20?,21+,22-,23-/m1/s1
InChIKeyVAHFPFWYMCULAM-COQINHEUSA-N
MW610.44 g/mol
LogP2.94
Rot. Bonds6

About (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-2,3-difluorophenyl)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-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide (PubChem CID 155201773) has the molecular formula C24H22BrF2N5O5S and a molecular weight of 610.44 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-2,3-difluorophenyl)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-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
PubChem CID155201773
Molecular FormulaC24H22BrF2N5O5S
Molecular Weight610.44 g/mol
Exact Mass609.05
IUPAC Name(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
SMILESCO[C@@H]1C(n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIInChI=1S/C24H22BrF2N5O5S/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)19(27)18(12)26/h3-8,10,16,20-23,33-34H,9H2,1-2H3/t16-,20?,21+,22-,23-/m1/s1
InChIKeyVAHFPFWYMCULAM-COQINHEUSA-N
XLogP2.94
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-2,3-difluorophenyl)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-2,3-difluorophenyl)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-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide (CID 155201773) is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-2,3-difluorophenyl)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-2,3-difluorophenyl)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-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide is CO[C@@H]1C(n2cc(-c3ccc(Br)c(F)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-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide?
The InChIKey is VAHFPFWYMCULAM-COQINHEUSA-N. The full InChI is InChI=1S/C24H22BrF2N5O5S/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)19(27)18(12)26/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-(4-bromo-2,3-difluorophenyl)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-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide has a molecular weight of 610.44 g/mol, XLogP of 2.94, 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-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 155201773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).