ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride

C12H17ClN4O2S2 — CID 161462361

IUPACethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride
SMILESCCOC(=O)c1scnc1C.Cl.[H]/N=C(\N)c1scnc1C
InChIInChI=1S/C7H9NO2S.C5H7N3S.ClH/c1-3-10-7(9)6-5(2)8-4-11-6;1-3-4(5(6)7)9-2-8-3;/h4H,3H2,1-2H3;2H,1H3,(H3,6,7);1H
InChIKeyJYTBSSKVOXCAOD-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.79
Rot. Bonds3

About ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride

ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride (PubChem CID 161462361) has the molecular formula C12H17ClN4O2S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride.

Molecular Properties

Compound Nameethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride
PubChem CID161462361
Molecular FormulaC12H17ClN4O2S2
Molecular Weight348.88 g/mol
Exact Mass348.05
IUPAC Nameethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride
SMILESCCOC(=O)c1scnc1C.Cl.[H]/N=C(\N)c1scnc1C
InChIInChI=1S/C7H9NO2S.C5H7N3S.ClH/c1-3-10-7(9)6-5(2)8-4-11-6;1-3-4(5(6)7)9-2-8-3;/h4H,3H2,1-2H3;2H,1H3,(H3,6,7);1H
InChIKeyJYTBSSKVOXCAOD-UHFFFAOYSA-N
XLogP2.79
TPSA101.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 175774897
prop-2-enyl 4-methyl-1,3-thiazole-5-carboxylate
CID 142704119
4-propyl-1,3-thiazole-5-carboximidamide
CID 82431173
(1-propyltetrazol-5-yl)methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 55769227
ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate
CID 45117623
4,4,4-trifluorobutyl 4-methyl-1,3-thiazole-5-carboxylate
CID 86781460
ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 122142262
1-methoxypropan-2-yl 4-methyl-1,3-thiazole-5-carboxylate
CID 71987994
[tert-butyl(dimethyl)silyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 91732954
ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 43623847
N-(2-amino-2-ethylbutyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119639748
[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55998484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride?
The IUPAC name of ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride (CID 161462361) is ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride.
What is the SMILES notation for ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride?
The canonical SMILES for ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride is CCOC(=O)c1scnc1C.Cl.[H]/N=C(\N)c1scnc1C.
What is the InChIKey of ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride?
The InChIKey is JYTBSSKVOXCAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.C5H7N3S.ClH/c1-3-10-7(9)6-5(2)8-4-11-6;1-3-4(5(6)7)9-2-8-3;/h4H,3H2,1-2H3;2H,1H3,(H3,6,7);1H.
What are the key properties of ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride?
ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride is sourced from PubChem (CID 161462361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).