methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate

C12H17ClN2O3S — CID 63705748

IUPACmethyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)CC2CCCOC2)nc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-15(6-8-4-3-5-18-7-8)12-14-10(13)9(19-12)11(16)17-2/h8H,3-7H2,1-2H3
InChIKeyIQGRXTWFJAOUID-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.45
Rot. Bonds4

About methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 63705748) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID63705748
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Namemethyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)CC2CCCOC2)nc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-15(6-8-4-3-5-18-7-8)12-14-10(13)9(19-12)11(16)17-2/h8H,3-7H2,1-2H3
InChIKeyIQGRXTWFJAOUID-UHFFFAOYSA-N
XLogP2.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate (CID 63705748) is methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(C)CC2CCCOC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is IQGRXTWFJAOUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-15(6-8-4-3-5-18-7-8)12-14-10(13)9(19-12)11(16)17-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 304.80 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63705748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).