[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C19H15N3O4S — CID 55995353

IUPAC[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCc1c(C(=O)COC(=O)c2csc(-c3cnn(C)c3)n2)oc2ccccc12
InChIInChI=1S/C19H15N3O4S/c1-11-13-5-3-4-6-16(13)26-17(11)15(23)9-25-19(24)14-10-27-18(21-14)12-7-20-22(2)8-12/h3-8,10H,9H2,1-2H3
InChIKeyFWRPYRJCBOFPBE-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.64
Rot. Bonds5

About [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55995353) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55995353
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCc1c(C(=O)COC(=O)c2csc(-c3cnn(C)c3)n2)oc2ccccc12
InChIInChI=1S/C19H15N3O4S/c1-11-13-5-3-4-6-16(13)26-17(11)15(23)9-25-19(24)14-10-27-18(21-14)12-7-20-22(2)8-12/h3-8,10H,9H2,1-2H3
InChIKeyFWRPYRJCBOFPBE-UHFFFAOYSA-N
XLogP3.64
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994970
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994969
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994837
hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 87044314
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995099
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994834
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55867877
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55866842
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995746
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994321
2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55867483
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55866968

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55995353) is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is Cc1c(C(=O)COC(=O)c2csc(-c3cnn(C)c3)n2)oc2ccccc12.
What is the InChIKey of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is FWRPYRJCBOFPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-11-13-5-3-4-6-16(13)26-17(11)15(23)9-25-19(24)14-10-27-18(21-14)12-7-20-22(2)8-12/h3-8,10H,9H2,1-2H3.
What are the key properties of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55995353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).