4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile

C17H17N3O6S — CID 78167395

IUPAC4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2cnc(NC3OC(CO)C(O)C(O)C3O)s2)cc1
InChIInChI=1S/C17H17N3O6S/c18-5-8-1-3-9(4-2-8)12(22)11-6-19-17(27-11)20-16-15(25)14(24)13(23)10(7-21)26-16/h1-4,6,10,13-16,21,23-25H,7H2,(H,19,20)
InChIKeyMRNYEWFTMBRRKO-UHFFFAOYSA-N
MW391.41 g/mol
LogP-0.54
Rot. Bonds5

About 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile

4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 78167395) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID78167395
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2cnc(NC3OC(CO)C(O)C(O)C3O)s2)cc1
InChIInChI=1S/C17H17N3O6S/c18-5-8-1-3-9(4-2-8)12(22)11-6-19-17(27-11)20-16-15(25)14(24)13(23)10(7-21)26-16/h1-4,6,10,13-16,21,23-25H,7H2,(H,19,20)
InChIKeyMRNYEWFTMBRRKO-UHFFFAOYSA-N
XLogP-0.54
TPSA155.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile (CID 78167395) is 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile is N#Cc1ccc(C(=O)c2cnc(NC3OC(CO)C(O)C(O)C3O)s2)cc1.
What is the InChIKey of 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is MRNYEWFTMBRRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c18-5-8-1-3-9(4-2-8)12(22)11-6-19-17(27-11)20-16-15(25)14(24)13(23)10(7-21)26-16/h1-4,6,10,13-16,21,23-25H,7H2,(H,19,20).
What are the key properties of 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile?
4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 391.41 g/mol, XLogP of -0.54, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 78167395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).