(2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide

C23H20Cl2FN5O4S — CID 167063195

IUPAC(2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
SMILESCN(C(=O)[C@H]1CC(n2cc(-c3ccc(Cl)c(F)c3Cl)nn2)[C@@H](O)[C@@H](CO)O1)c1ccc2ncsc2c1
InChIInChI=1S/C23H20Cl2FN5O4S/c1-30(11-2-5-14-19(6-11)36-10-27-14)23(34)17-7-16(22(33)18(9-32)35-17)31-8-15(28-29-31)12-3-4-13(24)21(26)20(12)25/h2-6,8,10,16-18,22,32-33H,7,9H2,1H3/t16?,17-,18-,22-/m1/s1
InChIKeyWSKVQXJBHPINLM-PKFPGOFKSA-N
MW552.42 g/mol
LogP3.72
Rot. Bonds5

About (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide

(2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide (PubChem CID 167063195) has the molecular formula C23H20Cl2FN5O4S and a molecular weight of 552.42 g/mol. Its IUPAC name is (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
PubChem CID167063195
Molecular FormulaC23H20Cl2FN5O4S
Molecular Weight552.42 g/mol
Exact Mass551.06
IUPAC Name(2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
SMILESCN(C(=O)[C@H]1CC(n2cc(-c3ccc(Cl)c(F)c3Cl)nn2)[C@@H](O)[C@@H](CO)O1)c1ccc2ncsc2c1
InChIInChI=1S/C23H20Cl2FN5O4S/c1-30(11-2-5-14-19(6-11)36-10-27-14)23(34)17-7-16(22(33)18(9-32)35-17)31-8-15(28-29-31)12-3-4-13(24)21(26)20(12)25/h2-6,8,10,16-18,22,32-33H,7,9H2,1H3/t16?,17-,18-,22-/m1/s1
InChIKeyWSKVQXJBHPINLM-PKFPGOFKSA-N
XLogP3.72
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
The IUPAC name of (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide (CID 167063195) is (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide.
What is the SMILES notation for (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
The canonical SMILES for (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide is CN(C(=O)[C@H]1CC(n2cc(-c3ccc(Cl)c(F)c3Cl)nn2)[C@@H](O)[C@@H](CO)O1)c1ccc2ncsc2c1.
What is the InChIKey of (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
The InChIKey is WSKVQXJBHPINLM-PKFPGOFKSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O4S/c1-30(11-2-5-14-19(6-11)36-10-27-14)23(34)17-7-16(22(33)18(9-32)35-17)31-8-15(28-29-31)12-3-4-13(24)21(26)20(12)25/h2-6,8,10,16-18,22,32-33H,7,9H2,1H3/t16?,17-,18-,22-/m1/s1.
What are the key properties of (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
(2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide has a molecular weight of 552.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide is sourced from PubChem (CID 167063195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).