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

C13H19ClN2O3S — CID 133439494

IUPACmethyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CC(C)(C)OC2(C)C)nc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-12(2)6-7(13(3,4)19-12)15-11-16-9(14)8(20-11)10(17)18-5/h7H,6H2,1-5H3,(H,15,16)
InChIKeyPLXGQRQDRDNCGM-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.34
Rot. Bonds3

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

methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 133439494) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate
PubChem CID133439494
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Namemethyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CC(C)(C)OC2(C)C)nc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-12(2)6-7(13(3,4)19-12)15-11-16-9(14)8(20-11)10(17)18-5/h7H,6H2,1-5H3,(H,15,16)
InChIKeyPLXGQRQDRDNCGM-UHFFFAOYSA-N
XLogP3.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.34
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-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate (CID 133439494) is methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CC(C)(C)OC2(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PLXGQRQDRDNCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-12(2)6-7(13(3,4)19-12)15-11-16-9(14)8(20-11)10(17)18-5/h7H,6H2,1-5H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 318.83 g/mol, XLogP of 3.34, 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-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133439494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).