N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide

C9H12N2O3S2 — CID 60813569

IUPACN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(C#CCO)s1
InChIInChI=1S/C9H12N2O3S2/c1-2-6-16(13,14)11-9-10-7-8(15-9)4-3-5-12/h7,12H,2,5-6H2,1H3,(H,10,11)
InChIKeyWEKLPWFRSWUVCG-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.64
Rot. Bonds4

About N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide

N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide (PubChem CID 60813569) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide
PubChem CID60813569
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC NameN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(C#CCO)s1
InChIInChI=1S/C9H12N2O3S2/c1-2-6-16(13,14)11-9-10-7-8(15-9)4-3-5-12/h7,12H,2,5-6H2,1H3,(H,10,11)
InChIKeyWEKLPWFRSWUVCG-UHFFFAOYSA-N
XLogP0.64
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide (CID 60813569) is N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ncc(C#CCO)s1.
What is the InChIKey of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide?
The InChIKey is WEKLPWFRSWUVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-2-6-16(13,14)11-9-10-7-8(15-9)4-3-5-12/h7,12H,2,5-6H2,1H3,(H,10,11).
What are the key properties of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide?
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide has a molecular weight of 260.34 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 60813569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).