ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate

C21H24N2O4S — CID 24792042

IUPACethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCCc1ccc2oc(C(=O)NCCc3nc(C(=O)OCC)cs3)c(C)c2c1
InChIInChI=1S/C21H24N2O4S/c1-4-6-14-7-8-17-15(11-14)13(3)19(27-17)20(24)22-10-9-18-23-16(12-28-18)21(25)26-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,22,24)
InChIKeyVXFMXZMVXGUQJE-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.30
Rot. Bonds8

About ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 24792042) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
PubChem CID24792042
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCCc1ccc2oc(C(=O)NCCc3nc(C(=O)OCC)cs3)c(C)c2c1
InChIInChI=1S/C21H24N2O4S/c1-4-6-14-7-8-17-15(11-14)13(3)19(27-17)20(24)22-10-9-18-23-16(12-28-18)21(25)26-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,22,24)
InChIKeyVXFMXZMVXGUQJE-UHFFFAOYSA-N
XLogP4.30
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate (CID 24792042) is ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate is CCCc1ccc2oc(C(=O)NCCc3nc(C(=O)OCC)cs3)c(C)c2c1.
What is the InChIKey of ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VXFMXZMVXGUQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-6-14-7-8-17-15(11-14)13(3)19(27-17)20(24)22-10-9-18-23-16(12-28-18)21(25)26-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-methyl-5-propyl-1-benzofuran-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24792042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).