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

C12H17ClN2O3S — CID 113336621

IUPACmethyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCOC(C)(C)C2)nc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-12(2)6-7(4-5-18-12)14-11-15-9(13)8(19-11)10(16)17-3/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyZJZLYQPKEHPZAP-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.95
Rot. Bonds3

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

methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 113336621) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate
PubChem CID113336621
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Namemethyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCOC(C)(C)C2)nc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-12(2)6-7(4-5-18-12)14-11-15-9(13)8(19-11)10(16)17-3/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyZJZLYQPKEHPZAP-UHFFFAOYSA-N
XLogP2.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 83039056
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 133439494
methyl 4-chloro-2-[(2-cyclopropyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 113341175
methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 65470334
methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 103768475
methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate
CID 86814445
methyl 4-chloro-2-[(2,3-dimethylcyclopentyl)amino]-1,3-thiazole-5-carboxylate
CID 64921664
methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 133320343
methyl 4-chloro-2-(oxan-4-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 62350309
methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 80602834
methyl 6-[(2,2-dimethyloxan-4-yl)amino]pyrazine-2-carboxylate
CID 83028949

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate (CID 113336621) is methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CCOC(C)(C)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ZJZLYQPKEHPZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-12(2)6-7(4-5-18-12)14-11-15-9(13)8(19-11)10(16)17-3/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 304.80 g/mol, XLogP of 2.95, 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-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 113336621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).