N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide

C13H10N2O4S — CID 60802471

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide
SMILESO=C(Nc1ncc(C#CCCO)s1)c1ccc(=O)oc1
InChIInChI=1S/C13H10N2O4S/c16-6-2-1-3-10-7-14-13(20-10)15-12(18)9-4-5-11(17)19-8-9/h4-5,7-8,16H,2,6H2,(H,14,15,18)
InChIKeyGZLQDSXARKUFOQ-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.08
Rot. Bonds3

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide (PubChem CID 60802471) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide
PubChem CID60802471
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide
SMILESO=C(Nc1ncc(C#CCCO)s1)c1ccc(=O)oc1
InChIInChI=1S/C13H10N2O4S/c16-6-2-1-3-10-7-14-13(20-10)15-12(18)9-4-5-11(17)19-8-9/h4-5,7-8,16H,2,6H2,(H,14,15,18)
InChIKeyGZLQDSXARKUFOQ-UHFFFAOYSA-N
XLogP1.08
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide (CID 60802471) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide is O=C(Nc1ncc(C#CCCO)s1)c1ccc(=O)oc1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide?
The InChIKey is GZLQDSXARKUFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c16-6-2-1-3-10-7-14-13(20-10)15-12(18)9-4-5-11(17)19-8-9/h4-5,7-8,16H,2,6H2,(H,14,15,18).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide has a molecular weight of 290.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-6-oxopyran-3-carboxamide is sourced from PubChem (CID 60802471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).