N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide

C12H13N3O4S2 — CID 60813417

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
SMILESCc1cc(CS(=O)(=O)Nc2ncc(C#CCCO)s2)no1
InChIInChI=1S/C12H13N3O4S2/c1-9-6-10(14-19-9)8-21(17,18)15-12-13-7-11(20-12)4-2-3-5-16/h6-7,16H,3,5,8H2,1H3,(H,13,15)
InChIKeyUGEACZYXEHGAGV-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.12
Rot. Bonds5

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide (PubChem CID 60813417) 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]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
PubChem CID60813417
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
SMILESCc1cc(CS(=O)(=O)Nc2ncc(C#CCCO)s2)no1
InChIInChI=1S/C12H13N3O4S2/c1-9-6-10(14-19-9)8-21(17,18)15-12-13-7-11(20-12)4-2-3-5-16/h6-7,16H,3,5,8H2,1H3,(H,13,15)
InChIKeyUGEACZYXEHGAGV-UHFFFAOYSA-N
XLogP1.12
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.12
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]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide (CID 60813417) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide is Cc1cc(CS(=O)(=O)Nc2ncc(C#CCCO)s2)no1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide?
The InChIKey is UGEACZYXEHGAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-9-6-10(14-19-9)8-21(17,18)15-12-13-7-11(20-12)4-2-3-5-16/h6-7,16H,3,5,8H2,1H3,(H,13,15).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide has a molecular weight of 327.39 g/mol, XLogP of 1.12, 5 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]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide is sourced from PubChem (CID 60813417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).