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

C26H26ClF2N5O5S — CID 155201765

IUPAC(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide
SMILESCO[C@@H]1C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1ccc2ncsc2c1)C(C)C
InChIInChI=1S/C26H26ClF2N5O5S/c1-12(2)34(14-4-5-17-20(8-14)40-11-30-17)26(37)25-24(38-3)22(23(36)19(10-35)39-25)33-9-18(31-32-33)13-6-15(28)21(27)16(29)7-13/h4-9,11-12,19,22-25,35-36H,10H2,1-3H3/t19-,22?,23+,24-,25-/m1/s1
InChIKeyAQDMTKABXLVOFO-UIKXIZPHSA-N
MW594.04 g/mol
LogP3.60
Rot. Bonds7

About (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide (PubChem CID 155201765) has the molecular formula C26H26ClF2N5O5S and a molecular weight of 594.04 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide
PubChem CID155201765
Molecular FormulaC26H26ClF2N5O5S
Molecular Weight594.04 g/mol
Exact Mass593.13
IUPAC Name(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide
SMILESCO[C@@H]1C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1ccc2ncsc2c1)C(C)C
InChIInChI=1S/C26H26ClF2N5O5S/c1-12(2)34(14-4-5-17-20(8-14)40-11-30-17)26(37)25-24(38-3)22(23(36)19(10-35)39-25)33-9-18(31-32-33)13-6-15(28)21(27)16(29)7-13/h4-9,11-12,19,22-25,35-36H,10H2,1-3H3/t19-,22?,23+,24-,25-/m1/s1
InChIKeyAQDMTKABXLVOFO-UIKXIZPHSA-N
XLogP3.60
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.04
LogP ≤ 53.60
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-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-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-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide (CID 155201765) is (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide is CO[C@@H]1C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1ccc2ncsc2c1)C(C)C.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide?
The InChIKey is AQDMTKABXLVOFO-UIKXIZPHSA-N. The full InChI is InChI=1S/C26H26ClF2N5O5S/c1-12(2)34(14-4-5-17-20(8-14)40-11-30-17)26(37)25-24(38-3)22(23(36)19(10-35)39-25)33-9-18(31-32-33)13-6-15(28)21(27)16(29)7-13/h4-9,11-12,19,22-25,35-36H,10H2,1-3H3/t19-,22?,23+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide has a molecular weight of 594.04 g/mol, XLogP of 3.60, 7 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-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-propan-2-yloxane-2-carboxamide is sourced from PubChem (CID 155201765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).