2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide

C19H19N3O4S — CID 46943655

IUPAC2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1
InChIInChI=1S/C19H19N3O4S/c23-10-16-14(24)7-15(26-16)19-22-13-6-12(3-4-17(13)27-19)18(25)21-9-11-2-1-5-20-8-11/h1-6,8,14-16,23-24H,7,9-10H2,(H,21,25)/t14-,15+,16+/m0/s1
InChIKeyIBEPRULFJKMDNZ-ARFHVFGLSA-N
MW385.45 g/mol
LogP1.80
Rot. Bonds5

About 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide

2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide (PubChem CID 46943655) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide
PubChem CID46943655
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1
InChIInChI=1S/C19H19N3O4S/c23-10-16-14(24)7-15(26-16)19-22-13-6-12(3-4-17(13)27-19)18(25)21-9-11-2-1-5-20-8-11/h1-6,8,14-16,23-24H,7,9-10H2,(H,21,25)/t14-,15+,16+/m0/s1
InChIKeyIBEPRULFJKMDNZ-ARFHVFGLSA-N
XLogP1.80
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide (CID 46943655) is 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide is O=C(NCc1cccnc1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1.
What is the InChIKey of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide?
The InChIKey is IBEPRULFJKMDNZ-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-10-16-14(24)7-15(26-16)19-22-13-6-12(3-4-17(13)27-19)18(25)21-9-11-2-1-5-20-8-11/h1-6,8,14-16,23-24H,7,9-10H2,(H,21,25)/t14-,15+,16+/m0/s1.
What are the key properties of 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide?
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 46943655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).