1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide

C8H11N3O3S2 — CID 103868094

IUPAC1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C8H11N3O3S2/c1-2-7(3-9)16(13,14)10-4-6-5-15-8(12)11-6/h5,7,10H,2,4H2,1H3,(H,11,12)
InChIKeyLRKFDXLUFWTVGT-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.16
Rot. Bonds5

About 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide

1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide (PubChem CID 103868094) has the molecular formula C8H11N3O3S2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide
PubChem CID103868094
Molecular FormulaC8H11N3O3S2
Molecular Weight261.33 g/mol
Exact Mass261.02
IUPAC Name1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C8H11N3O3S2/c1-2-7(3-9)16(13,14)10-4-6-5-15-8(12)11-6/h5,7,10H,2,4H2,1H3,(H,11,12)
InChIKeyLRKFDXLUFWTVGT-UHFFFAOYSA-N
XLogP0.16
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide?
The IUPAC name of 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide (CID 103868094) is 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide is CCC(C#N)S(=O)(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide?
The InChIKey is LRKFDXLUFWTVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S2/c1-2-7(3-9)16(13,14)10-4-6-5-15-8(12)11-6/h5,7,10H,2,4H2,1H3,(H,11,12).
What are the key properties of 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide?
1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide has a molecular weight of 261.33 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 103868094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).