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

C9H11ClN2O2S — CID 104952855

IUPACmethyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
SMILESC=C(C)CNc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C9H11ClN2O2S/c1-5(2)4-11-9-12-7(10)6(15-9)8(13)14-3/h1,4H2,2-3H3,(H,11,12)
InChIKeyAYYGKYXMTSWDHR-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.57
Rot. Bonds4

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

methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate (PubChem CID 104952855) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
PubChem CID104952855
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Namemethyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
SMILESC=C(C)CNc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C9H11ClN2O2S/c1-5(2)4-11-9-12-7(10)6(15-9)8(13)14-3/h1,4H2,2-3H3,(H,11,12)
InChIKeyAYYGKYXMTSWDHR-UHFFFAOYSA-N
XLogP2.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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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-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
CID 107817531
methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 133406034
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
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-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate (CID 104952855) is methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate is C=C(C)CNc1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is AYYGKYXMTSWDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-5(2)4-11-9-12-7(10)6(15-9)8(13)14-3/h1,4H2,2-3H3,(H,11,12).
What are the key properties of methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 246.72 g/mol, XLogP of 2.57, 4 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-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 104952855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).