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

C9H13ClN2O3S — CID 60844917

IUPACmethyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCC(CO)Nc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C9H13ClN2O3S/c1-3-5(4-13)11-9-12-7(10)6(16-9)8(14)15-2/h5,13H,3-4H2,1-2H3,(H,11,12)
InChIKeyXOASXUFACFFSLD-UHFFFAOYSA-N
MW264.73 g/mol
LogP1.77
Rot. Bonds5

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

methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 60844917) has the molecular formula C9H13ClN2O3S and a molecular weight of 264.73 g/mol. Its IUPAC name is methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID60844917
Molecular FormulaC9H13ClN2O3S
Molecular Weight264.73 g/mol
Exact Mass264.03
IUPAC Namemethyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCC(CO)Nc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C9H13ClN2O3S/c1-3-5(4-13)11-9-12-7(10)6(16-9)8(14)15-2/h5,13H,3-4H2,1-2H3,(H,11,12)
InChIKeyXOASXUFACFFSLD-UHFFFAOYSA-N
XLogP1.77
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 54955467
methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 115886104
methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 107854329
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 63963192
methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
CID 104952855
methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
CID 104858522
methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
CID 115885990
methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 103768475

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate (CID 60844917) is methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate is CCC(CO)Nc1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is XOASXUFACFFSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3S/c1-3-5(4-13)11-9-12-7(10)6(16-9)8(14)15-2/h5,13H,3-4H2,1-2H3,(H,11,12).
What are the key properties of methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 264.73 g/mol, XLogP of 1.77, 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-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60844917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).