2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C10H16N2O5S2 — CID 63630174

IUPAC2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCCS(=O)(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C10H16N2O5S2/c1-7-9(10(13)14)18-8(12-7)6-11-19(15,16)5-3-4-17-2/h11H,3-6H2,1-2H3,(H,13,14)
InChIKeyMWEJYAVEPFKXDI-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.61
Rot. Bonds8

About 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63630174) has the molecular formula C10H16N2O5S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63630174
Molecular FormulaC10H16N2O5S2
Molecular Weight308.38 g/mol
Exact Mass308.05
IUPAC Name2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCCS(=O)(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C10H16N2O5S2/c1-7-9(10(13)14)18-8(12-7)6-11-19(15,16)5-3-4-17-2/h11H,3-6H2,1-2H3,(H,13,14)
InChIKeyMWEJYAVEPFKXDI-UHFFFAOYSA-N
XLogP0.61
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63630174) is 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is COCCCS(=O)(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MWEJYAVEPFKXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S2/c1-7-9(10(13)14)18-8(12-7)6-11-19(15,16)5-3-4-17-2/h11H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxypropylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63630174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).