(2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol

C24H20ClF2N7O3S — CID 138516579

IUPAC(2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
SMILESCc1nc([C@H]2C[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H](O)[C@@H](CO)O2)n(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H20ClF2N7O3S/c1-11-29-24(34(31-11)13-2-3-16-21(6-13)38-10-28-16)19-7-18(23(36)20(9-35)37-19)33-8-17(30-32-33)12-4-14(26)22(25)15(27)5-12/h2-6,8,10,18-20,23,35-36H,7,9H2,1H3/t18-,19-,20-,23-/m1/s1
InChIKeyHHXZNWBKKYWLLC-GLHSZLCASA-N
MW559.99 g/mol
LogP3.80
Rot. Bonds5

About (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol

(2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 138516579) has the molecular formula C24H20ClF2N7O3S and a molecular weight of 559.99 g/mol. Its IUPAC name is (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
PubChem CID138516579
Molecular FormulaC24H20ClF2N7O3S
Molecular Weight559.99 g/mol
Exact Mass559.10
IUPAC Name(2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
SMILESCc1nc([C@H]2C[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H](O)[C@@H](CO)O2)n(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H20ClF2N7O3S/c1-11-29-24(34(31-11)13-2-3-16-21(6-13)38-10-28-16)19-7-18(23(36)20(9-35)37-19)33-8-17(30-32-33)12-4-14(26)22(25)15(27)5-12/h2-6,8,10,18-20,23,35-36H,7,9H2,1H3/t18-,19-,20-,23-/m1/s1
InChIKeyHHXZNWBKKYWLLC-GLHSZLCASA-N
XLogP3.80
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.99
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol with MolForge

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Related Compounds

US11267811, Example 45
CID 138516432
US11267811, Example A29
CID 138516433
US11267811, Example 46
CID 138516702
US11267811, Example 49
CID 138517040
US11267811, Example 51
CID 156376701
US11267811, Example A70
CID 156376740
US11267811, Example A74
CID 138505791
US11267811, Example A22
CID 138516444
US11267811, Example 130
CID 138516503
US11267811, Example 232
CID 138516552
US11267811, Example 219
CID 138516564
US11267811, Example 305
CID 138516571

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (CID 138516579) is (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is Cc1nc([C@H]2C[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H](O)[C@@H](CO)O2)n(-c2ccc3ncsc3c2)n1.
What is the InChIKey of (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is HHXZNWBKKYWLLC-GLHSZLCASA-N. The full InChI is InChI=1S/C24H20ClF2N7O3S/c1-11-29-24(34(31-11)13-2-3-16-21(6-13)38-10-28-16)19-7-18(23(36)20(9-35)37-19)33-8-17(30-32-33)12-4-14(26)22(25)15(27)5-12/h2-6,8,10,18-20,23,35-36H,7,9H2,1H3/t18-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?
(2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 559.99 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6R)-6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 138516579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).