methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate

C11H17ClN2O2S — CID 64597021

IUPACmethyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(C)C(C)C)nc1Cl
InChIInChI=1S/C11H17ClN2O2S/c1-6(2)7(3)5-13-11-14-9(12)8(17-11)10(15)16-4/h6-7H,5H2,1-4H3,(H,13,14)
InChIKeyVXWIQDBTKAMYQG-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate (PubChem CID 64597021) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
PubChem CID64597021
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Namemethyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(C)C(C)C)nc1Cl
InChIInChI=1S/C11H17ClN2O2S/c1-6(2)7(3)5-13-11-14-9(12)8(17-11)10(15)16-4/h6-7H,5H2,1-4H3,(H,13,14)
InChIKeyVXWIQDBTKAMYQG-UHFFFAOYSA-N
XLogP3.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
CID 107817531
methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
CID 104952855
methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 133406034
methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 63963192
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441
methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
CID 115885990
methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
CID 104858522
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
methyl 4-chloro-2-[(4-methylcyclohexyl)methylamino]-1,3-thiazole-5-carboxylate
CID 61372601
methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 107854329

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate (CID 64597021) is methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC(C)C(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is VXWIQDBTKAMYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/c1-6(2)7(3)5-13-11-14-9(12)8(17-11)10(15)16-4/h6-7H,5H2,1-4H3,(H,13,14).
What are the key properties of methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 276.79 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 64597021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).