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

C15H13NO4S — CID 106696563

IUPACmethyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C2COc3ccccc32)sc1C(C)=O
InChIInChI=1S/C15H13NO4S/c1-8(17)13-12(15(18)19-2)16-14(21-13)10-7-20-11-6-4-3-5-9(10)11/h3-6,10H,7H2,1-2H3
InChIKeyAJWBQHSZENXTIK-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.66
Rot. Bonds3

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

methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106696563) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate
PubChem CID106696563
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Namemethyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C2COc3ccccc32)sc1C(C)=O
InChIInChI=1S/C15H13NO4S/c1-8(17)13-12(15(18)19-2)16-14(21-13)10-7-20-11-6-4-3-5-9(10)11/h3-6,10H,7H2,1-2H3
InChIKeyAJWBQHSZENXTIK-UHFFFAOYSA-N
XLogP2.66
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-2-(2,3-dihydro-1-benzofuran-3-yl)pyrimidine-5-carboxylate
CID 116646662
methyl 2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole-5-carboxylate
CID 80572524
1-[2-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114364832
methyl 6-(2,3-dihydro-1-benzofuran-3-ylamino)pyridazine-3-carboxylate
CID 62064686
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106696043
methyl 5-acetyl-2-(2,3-dihydroindol-1-yl)-1,3-thiazole-4-carboxylate
CID 106696904
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597
methyl 5-acetyl-2-[methyl-(2-methyloxolan-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697961
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
methyl 5-acetyl-2-[methyl(oxolan-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697962

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate (CID 106696563) is methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C2COc3ccccc32)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is AJWBQHSZENXTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-8(17)13-12(15(18)19-2)16-14(21-13)10-7-20-11-6-4-3-5-9(10)11/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 303.34 g/mol, XLogP of 2.66, 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-(2,3-dihydro-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).