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

C10H15ClN2O3S — CID 63963192

IUPACmethyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCC(C)(O)CNc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C10H15ClN2O3S/c1-4-10(2,15)5-12-9-13-7(11)6(17-9)8(14)16-3/h15H,4-5H2,1-3H3,(H,12,13)
InChIKeyBAWRFJLNXIGZRB-UHFFFAOYSA-N
MW278.76 g/mol
LogP2.16
Rot. Bonds5

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

methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 63963192) has the molecular formula C10H15ClN2O3S and a molecular weight of 278.76 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID63963192
Molecular FormulaC10H15ClN2O3S
Molecular Weight278.76 g/mol
Exact Mass278.05
IUPAC Namemethyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCC(C)(O)CNc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C10H15ClN2O3S/c1-4-10(2,15)5-12-9-13-7(11)6(17-9)8(14)16-3/h15H,4-5H2,1-3H3,(H,12,13)
InChIKeyBAWRFJLNXIGZRB-UHFFFAOYSA-N
XLogP2.16
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
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CID 54926441
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,3-thiazole-5-carboxylate
CID 78962826
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 107854329
methyl 2-(2,2-dimethylbutylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 103466445
methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
CID 115885990
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-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
CID 107817531

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate (CID 63963192) is methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate is CCC(C)(O)CNc1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is BAWRFJLNXIGZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O3S/c1-4-10(2,15)5-12-9-13-7(11)6(17-9)8(14)16-3/h15H,4-5H2,1-3H3,(H,12,13).
What are the key properties of methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 278.76 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63963192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).