(2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol

C26H22ClF3N6O4S — CID 175500939

IUPAC(2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)n(-c2cc(Cl)c3nc(C)sc3c2)n1
InChIInChI=1S/C26H22ClF3N6O4S/c1-10-32-26(36(34-10)14-5-15(27)21-19(6-14)41-11(2)33-21)25-24(39)22(23(38)18(9-37)40-25)35-8-13(7-31-35)12-3-16(28)20(30)17(29)4-12/h3-8,18,22-25,37-39H,9H2,1-2H3/t18-,22+,23+,24-,25-/m1/s1
InChIKeyZUSQOQUHDYESDG-XUAKBXRPSA-N
MW607.01 g/mol
LogP3.82
Rot. Bonds5

About (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol

(2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol (PubChem CID 175500939) has the molecular formula C26H22ClF3N6O4S and a molecular weight of 607.01 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
PubChem CID175500939
Molecular FormulaC26H22ClF3N6O4S
Molecular Weight607.01 g/mol
Exact Mass606.11
IUPAC Name(2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)n(-c2cc(Cl)c3nc(C)sc3c2)n1
InChIInChI=1S/C26H22ClF3N6O4S/c1-10-32-26(36(34-10)14-5-15(27)21-19(6-14)41-11(2)33-21)25-24(39)22(23(38)18(9-37)40-25)35-8-13(7-31-35)12-3-16(28)20(30)17(29)4-12/h3-8,18,22-25,37-39H,9H2,1-2H3/t18-,22+,23+,24-,25-/m1/s1
InChIKeyZUSQOQUHDYESDG-XUAKBXRPSA-N
XLogP3.82
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.01
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile
CID 175500920
(2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
CID 175500893
(2S,3R,4R,5R,6R)-2-[2-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138517127
3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile
CID 174020454
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516432
(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138516809
(2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516655
(2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138516875
(2R,3R,4R,5R,6S)-4-[4-(3-amino-4,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
CID 138516822
(2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138577176
(2R,3R,4S,5R,6S)-5-[(Z)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138506014
5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 156682872

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol (CID 175500939) is (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)n(-c2cc(Cl)c3nc(C)sc3c2)n1.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?
The InChIKey is ZUSQOQUHDYESDG-XUAKBXRPSA-N. The full InChI is InChI=1S/C26H22ClF3N6O4S/c1-10-32-26(36(34-10)14-5-15(27)21-19(6-14)41-11(2)33-21)25-24(39)22(23(38)18(9-37)40-25)35-8-13(7-31-35)12-3-16(28)20(30)17(29)4-12/h3-8,18,22-25,37-39H,9H2,1-2H3/t18-,22+,23+,24-,25-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol has a molecular weight of 607.01 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 175500939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).