N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide

C19H20N2O6S2 — CID 46948371

IUPACN-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1
InChIInChI=1S/C19H20N2O6S2/c22-8-12-14(23)15(24)16(25)17(27-12)19-21-11-6-9(3-4-13(11)29-19)18(26)20-7-10-2-1-5-28-10/h1-6,12,14-17,22-25H,7-8H2,(H,20,26)/t12-,14+,15+,16-,17-/m1/s1
InChIKeyHIIOXNPCFBTJDZ-UVLCOCDESA-N
MW436.51 g/mol
LogP0.80
Rot. Bonds5

About N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide

N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide (PubChem CID 46948371) has the molecular formula C19H20N2O6S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide
PubChem CID46948371
Molecular FormulaC19H20N2O6S2
Molecular Weight436.51 g/mol
Exact Mass436.08
IUPAC NameN-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1
InChIInChI=1S/C19H20N2O6S2/c22-8-12-14(23)15(24)16(25)17(27-12)19-21-11-6-9(3-4-13(11)29-19)18(26)20-7-10-2-1-5-28-10/h1-6,12,14-17,22-25H,7-8H2,(H,20,26)/t12-,14+,15+,16-,17-/m1/s1
InChIKeyHIIOXNPCFBTJDZ-UVLCOCDESA-N
XLogP0.80
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide (CID 46948371) is N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide is O=C(NCc1cccs1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is HIIOXNPCFBTJDZ-UVLCOCDESA-N. The full InChI is InChI=1S/C19H20N2O6S2/c22-8-12-14(23)15(24)16(25)17(27-12)19-21-11-6-9(3-4-13(11)29-19)18(26)20-7-10-2-1-5-28-10/h1-6,12,14-17,22-25H,7-8H2,(H,20,26)/t12-,14+,15+,16-,17-/m1/s1.
What are the key properties of N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide?
N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 0.80, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 46948371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).