2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide

C14H12N2O4S — CID 107725427

IUPAC2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(C#CCCO)s1)c1cc(O)ccc1O
InChIInChI=1S/C14H12N2O4S/c17-6-2-1-3-10-8-15-14(21-10)16-13(20)11-7-9(18)4-5-12(11)19/h4-5,7-8,17-19H,2,6H2,(H,15,16,20)
InChIKeyUWFUFLGWXUASLQ-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.54
Rot. Bonds3

About 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide

2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 107725427) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide
PubChem CID107725427
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(C#CCCO)s1)c1cc(O)ccc1O
InChIInChI=1S/C14H12N2O4S/c17-6-2-1-3-10-8-15-14(21-10)16-13(20)11-7-9(18)4-5-12(11)19/h4-5,7-8,17-19H,2,6H2,(H,15,16,20)
InChIKeyUWFUFLGWXUASLQ-UHFFFAOYSA-N
XLogP1.54
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide (CID 107725427) is 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1ncc(C#CCCO)s1)c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is UWFUFLGWXUASLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-6-2-1-3-10-8-15-14(21-10)16-13(20)11-7-9(18)4-5-12(11)19/h4-5,7-8,17-19H,2,6H2,(H,15,16,20).
What are the key properties of 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide?
2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 304.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 107725427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).