ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate

C13H17N3O2S2 — CID 79364107

IUPACethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NC(C)c1nc(C)cs1
InChIInChI=1S/C13H17N3O2S2/c1-5-18-13(17)10-8(3)16-20-12(10)15-9(4)11-14-7(2)6-19-11/h6,9,15H,5H2,1-4H3
InChIKeyQGYNRUKTTHRYBK-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.57
Rot. Bonds5

About ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate

ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate (PubChem CID 79364107) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate
PubChem CID79364107
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Nameethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NC(C)c1nc(C)cs1
InChIInChI=1S/C13H17N3O2S2/c1-5-18-13(17)10-8(3)16-20-12(10)15-9(4)11-14-7(2)6-19-11/h6,9,15H,5H2,1-4H3
InChIKeyQGYNRUKTTHRYBK-UHFFFAOYSA-N
XLogP3.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79371456
ethyl 5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79364101
ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 79363815
ethyl 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylate
CID 79371231
ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate
CID 63022935
ethyl 5-(3,5-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376443
methyl 2-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]butanoate
CID 104771637
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-2-(propan-2-ylamino)acetate
CID 104770610
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573
2-amino-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119875872
ethyl 5-(cyclopropylmethylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375895
ethyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79376002

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate (CID 79364107) is ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1NC(C)c1nc(C)cs1.
What is the InChIKey of ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is QGYNRUKTTHRYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-5-18-13(17)10-8(3)16-20-12(10)15-9(4)11-14-7(2)6-19-11/h6,9,15H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).