N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C12H13N3O4S2 — CID 60813086

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H13N3O4S2/c1-8-11(9(2)19-14-8)21(17,18)15-12-13-7-10(20-12)5-3-4-6-16/h7,16H,4,6H2,1-2H3,(H,13,15)
InChIKeyVKKZYASTYRKIAH-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.28
Rot. Bonds4

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 60813086) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID60813086
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H13N3O4S2/c1-8-11(9(2)19-14-8)21(17,18)15-12-13-7-10(20-12)5-3-4-6-16/h7,16H,4,6H2,1-2H3,(H,13,15)
InChIKeyVKKZYASTYRKIAH-UHFFFAOYSA-N
XLogP1.28
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 60813086) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1ncc(C#CCCO)s1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is VKKZYASTYRKIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-8-11(9(2)19-14-8)21(17,18)15-12-13-7-10(20-12)5-3-4-6-16/h7,16H,4,6H2,1-2H3,(H,13,15).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 327.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 60813086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).