(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

C24H22F2N8O4S — CID 138516822

About (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

(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 (PubChem CID 138516822) has the molecular formula C24H22F2N8O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 138516822
• Molecular Formula: C24H22F2N8O4S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.15
• IUPAC Name: (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
• SMILES: Cc1nc2ccc(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(N)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
• InChI: InChI=1S/C24H22F2N8O4S/c1-10-30-15-3-2-12(6-18(15)39-10)34-24(28-9-29-34)23-22(37)20(21(36)17(8-35)38-23)33-7-16(31-32-33)11-4-13(25)19(26)14(27)5-11/h2-7,9,17,20-23,35-37H,8,27H2,1H3/t17-,20+,21+,22-,23-/m1/s1
• InChIKey: GZAVTFIZRCWTBJ-SUHOFRIBSA-N
• XLogP: 1.70
• TPSA: 170.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1nc2ccc(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(N)c(F)c(F)c5)nn4)[C@H]3O)cc2s1.

What is the InChIKey of (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?

The InChIKey is GZAVTFIZRCWTBJ-SUHOFRIBSA-N. The full InChI is InChI=1S/C24H22F2N8O4S/c1-10-30-15-3-2-12(6-18(15)39-10)34-24(28-9-29-34)23-22(37)20(21(36)17(8-35)38-23)33-7-16(31-32-33)11-4-13(25)19(26)14(27)5-11/h2-7,9,17,20-23,35-37H,8,27H2,1H3/t17-,20+,21+,22-,23-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 556.56 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 138516822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).