4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide

C9H12N2O3S2 — CID 106222743

IUPAC4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide
SMILESC#CCCCNS(=O)(=O)c1sc(=O)[nH]c1C
InChIInChI=1S/C9H12N2O3S2/c1-3-4-5-6-10-16(13,14)8-7(2)11-9(12)15-8/h1,10H,4-6H2,2H3,(H,11,12)
InChIKeyLDVFNMFIAQZNIT-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.44
Rot. Bonds5

About 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide

4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide (PubChem CID 106222743) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide
PubChem CID106222743
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide
SMILESC#CCCCNS(=O)(=O)c1sc(=O)[nH]c1C
InChIInChI=1S/C9H12N2O3S2/c1-3-4-5-6-10-16(13,14)8-7(2)11-9(12)15-8/h1,10H,4-6H2,2H3,(H,11,12)
InChIKeyLDVFNMFIAQZNIT-UHFFFAOYSA-N
XLogP0.44
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-ynyl-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 106213763
4-methyl-2-oxo-N-pentyl-3H-1,3-thiazole-5-sulfonamide
CID 60723581
4-methyl-N-(5-methylhexyl)-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 115326850
7-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]heptanoic acid
CID 43244912
methyl 6-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]hexanoate
CID 43423054
4-methyl-2-oxo-N-(3-piperazin-1-ylpropyl)-3H-1,3-thiazole-5-sulfonamide
CID 43607055
N-(3-aminobutyl)-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 63253510
N-[2-(cyclopropylamino)ethyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 62662828
N-[(1-hydroxycyclopentyl)methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 65108721
N-cyclopropyl-4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanamide
CID 79395251
4-methyl-N-[(1-methylcyclopentyl)methyl]-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 63831628
4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 60984797

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide?
The IUPAC name of 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide (CID 106222743) is 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide is C#CCCCNS(=O)(=O)c1sc(=O)[nH]c1C.
What is the InChIKey of 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide?
The InChIKey is LDVFNMFIAQZNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-3-4-5-6-10-16(13,14)8-7(2)11-9(12)15-8/h1,10H,4-6H2,2H3,(H,11,12).
What are the key properties of 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide?
4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide has a molecular weight of 260.34 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-N-pent-4-ynyl-3H-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 106222743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).