methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate

C15H11NO4S — CID 106696043

IUPACmethyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cc3ccccc3o2)sc1C(C)=O
InChIInChI=1S/C15H11NO4S/c1-8(17)13-12(15(18)19-2)16-14(21-13)11-7-9-5-3-4-6-10(9)20-11/h3-7H,1-2H3
InChIKeyCOMMATFGPAMDSZ-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.55
Rot. Bonds3

About methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106696043) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID106696043
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Namemethyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cc3ccccc3o2)sc1C(C)=O
InChIInChI=1S/C15H11NO4S/c1-8(17)13-12(15(18)19-2)16-14(21-13)11-7-9-5-3-4-6-10(9)20-11/h3-7H,1-2H3
InChIKeyCOMMATFGPAMDSZ-UHFFFAOYSA-N
XLogP3.55
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 103199790
methyl 2-(1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate
CID 80572975
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 106695962
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate
CID 114734205
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
methyl 4-acetamido-6-(1-benzofuran-2-yl)-3-chloropyridine-2-carboxylate
CID 22677410
methyl 5-acetyl-2-(6-methoxypyrimidin-4-yl)-1,3-thiazole-4-carboxylate
CID 106696568
methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 106696565
methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate (CID 106696043) is methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2cc3ccccc3o2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is COMMATFGPAMDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-8(17)13-12(15(18)19-2)16-14(21-13)11-7-9-5-3-4-6-10(9)20-11/h3-7H,1-2H3.
What are the key properties of methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 301.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).