2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid

C12H18N2O4S2 — CID 138673715

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C12H18N2O4S2/c1-3-12(4-2,10(15)16)9-7-19-11(13-9)14-20(17,18)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySMKNOTYXHAQZIA-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.19
Rot. Bonds7

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid (PubChem CID 138673715) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid
PubChem CID138673715
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C12H18N2O4S2/c1-3-12(4-2,10(15)16)9-7-19-11(13-9)14-20(17,18)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySMKNOTYXHAQZIA-UHFFFAOYSA-N
XLogP2.19
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid (CID 138673715) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid?
The InChIKey is SMKNOTYXHAQZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-3-12(4-2,10(15)16)9-7-19-11(13-9)14-20(17,18)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethylbutanoic acid is sourced from PubChem (CID 138673715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).