methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate

C11H13ClN2O3S — CID 80602834

IUPACmethyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CC3CCC2O3)nc1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-16-10(15)8-9(12)14-11(18-8)13-6-4-5-2-3-7(6)17-5/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyQMLRZLPWJHVBLP-UHFFFAOYSA-N
MW288.76 g/mol
LogP2.31
Rot. Bonds3

About methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 80602834) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID80602834
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Namemethyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CC3CCC2O3)nc1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-16-10(15)8-9(12)14-11(18-8)13-6-4-5-2-3-7(6)17-5/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyQMLRZLPWJHVBLP-UHFFFAOYSA-N
XLogP2.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate (CID 80602834) is methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CC3CCC2O3)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is QMLRZLPWJHVBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-16-10(15)8-9(12)14-11(18-8)13-6-4-5-2-3-7(6)17-5/h5-7H,2-4H2,1H3,(H,13,14).
What are the key properties of methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 288.76 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80602834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).