ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate

C12H18N2O4S2 — CID 138674013

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

About ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate

ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate (PubChem CID 138674013) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate
PubChem CID138674013
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nameethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate
SMILESCCOC(=O)C(CC)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C12H18N2O4S2/c1-3-9(11(15)18-4-2)10-7-19-12(13-10)14-20(16,17)8-5-6-8/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeySEOKCRHMRSJMBD-UHFFFAOYSA-N
XLogP2.10
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate (CID 138674013) is ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate is CCOC(=O)C(CC)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The InChIKey is SEOKCRHMRSJMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-3-9(11(15)18-4-2)10-7-19-12(13-10)14-20(16,17)8-5-6-8/h7-9H,3-6H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate has a molecular weight of 318.42 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 138674013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).