methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate

C12H17ClN2O4S — CID 114777939

IUPACmethyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CC(CO)OC(C)(C)C2)nc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-12(2)6-15(4-7(5-16)19-12)11-14-9(13)8(20-11)10(17)18-3/h7,16H,4-6H2,1-3H3
InChIKeyQNZXCOAGILGOLQ-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.56
Rot. Bonds3

About methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 114777939) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID114777939
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Namemethyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CC(CO)OC(C)(C)C2)nc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-12(2)6-15(4-7(5-16)19-12)11-14-9(13)8(20-11)10(17)18-3/h7,16H,4-6H2,1-3H3
InChIKeyQNZXCOAGILGOLQ-UHFFFAOYSA-N
XLogP1.56
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 106698166
methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 63615066
methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 61224291
methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate
CID 65281664
methyl 4-chloro-2-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 113234215
methyl 4-chloro-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]-1,3-thiazole-5-carboxylate
CID 133281943
methyl 4-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 54926768
methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 63938661
[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114782719
methyl 4-chloro-2-(5-ethyl-2-methylmorpholin-4-yl)-1,3-thiazole-5-carboxylate
CID 61424655
methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate
CID 79096303
methyl 4-chloro-2-(2,4-dimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 103894525

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate (CID 114777939) is methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CC(CO)OC(C)(C)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is QNZXCOAGILGOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-12(2)6-15(4-7(5-16)19-12)11-14-9(13)8(20-11)10(17)18-3/h7,16H,4-6H2,1-3H3.
What are the key properties of methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 320.80 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114777939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).