ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate

C14H17N3O3S2 — CID 42796727

IUPACethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CSc2nc(C)c(C)c(=O)n2C)n1
InChIInChI=1S/C14H17N3O3S2/c1-5-20-13(19)10-6-21-11(16-10)7-22-14-15-9(3)8(2)12(18)17(14)4/h6H,5,7H2,1-4H3
InChIKeyYMGIUBVCMYPUIJ-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.32
Rot. Bonds5

About ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate (PubChem CID 42796727) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
PubChem CID42796727
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Nameethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CSc2nc(C)c(C)c(=O)n2C)n1
InChIInChI=1S/C14H17N3O3S2/c1-5-20-13(19)10-6-21-11(16-10)7-22-14-15-9(3)8(2)12(18)17(14)4/h6H,5,7H2,1-4H3
InChIKeyYMGIUBVCMYPUIJ-UHFFFAOYSA-N
XLogP2.32
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 115422524
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[(4-methyl-2-oxo-1-pyridinyl)methyl]-1,3-thiazole-4-carboxylate
CID 75366606
[3-[3-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]phenyl]chloranium
CID 147659884
ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
CID 67114340
ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 119887590
ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 46661407
ethyl 2-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 67269937
ethyl 2-[[3-hydroxypropyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 126802381
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate (CID 42796727) is ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CSc2nc(C)c(C)c(=O)n2C)n1.
What is the InChIKey of ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YMGIUBVCMYPUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-5-20-13(19)10-6-21-11(16-10)7-22-14-15-9(3)8(2)12(18)17(14)4/h6H,5,7H2,1-4H3.
What are the key properties of ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42796727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).