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

C12H19ClN2O3S — CID 55000172

IUPACmethyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCCC(C)N(CCOC)c1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C12H19ClN2O3S/c1-5-8(2)15(6-7-17-3)12-14-10(13)9(19-12)11(16)18-4/h8H,5-7H2,1-4H3
InChIKeyJPKUIDULYYUORP-UHFFFAOYSA-N
MW306.82 g/mol
LogP2.83
Rot. Bonds7

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

methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 55000172) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID55000172
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC Namemethyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCCC(C)N(CCOC)c1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C12H19ClN2O3S/c1-5-8(2)15(6-7-17-3)12-14-10(13)9(19-12)11(16)18-4/h8H,5-7H2,1-4H3
InChIKeyJPKUIDULYYUORP-UHFFFAOYSA-N
XLogP2.83
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-[methyl(pentan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 60843891
methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 107870637
methyl 4-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]-1,3-thiazole-5-carboxylate
CID 80707719
methyl 4-chloro-2-[methyl(propyl)amino]-1,3-thiazole-5-carboxylate
CID 60845621
methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 78974481
[4-chloro-2-[2-methoxyethyl(pentan-3-yl)amino]-1,3-thiazol-5-yl]methanol
CID 80692406
2-[butan-2-yl(2-methoxyethyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde
CID 62764206
methyl 4-chloro-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-1,3-thiazole-5-carboxylate
CID 62848698
methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 60823083
methyl 4-chloro-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate
CID 61450412
methyl 4-chloro-2-(4-ethyl-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62003650
methyl 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]-1,3-thiazole-5-carboxylate
CID 61450285

Frequently Asked Questions

What is the IUPAC name of methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate (CID 55000172) is methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate is CCC(C)N(CCOC)c1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is JPKUIDULYYUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-5-8(2)15(6-7-17-3)12-14-10(13)9(19-12)11(16)18-4/h8H,5-7H2,1-4H3.
What are the key properties of methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 306.82 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55000172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).