[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C22H19NO5S — CID 7186993

IUPAC[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3oc4ccc(OC)cc4c3C)cs2)cc1
InChIInChI=1S/C22H19NO5S/c1-13-18-10-17(26-3)8-9-19(18)28-20(13)22(24)27-11-15-12-29-21(23-15)14-4-6-16(25-2)7-5-14/h4-10,12H,11H2,1-3H3
InChIKeyLBUPKANKOBAEKE-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.24
Rot. Bonds6

About [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7186993) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7186993
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3oc4ccc(OC)cc4c3C)cs2)cc1
InChIInChI=1S/C22H19NO5S/c1-13-18-10-17(26-3)8-9-19(18)28-20(13)22(24)27-11-15-12-29-21(23-15)14-4-6-16(25-2)7-5-14/h4-10,12H,11H2,1-3H3
InChIKeyLBUPKANKOBAEKE-UHFFFAOYSA-N
XLogP5.24
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-benzofuran-2-carboxylate
CID 7194143
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
(4-chlorophenyl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186927
5-fluoro-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 35345651
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509270
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813125
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186889
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192264
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527252
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 7667639
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46545324

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7186993) is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc(-c2nc(COC(=O)c3oc4ccc(OC)cc4c3C)cs2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is LBUPKANKOBAEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-13-18-10-17(26-3)8-9-19(18)28-20(13)22(24)27-11-15-12-29-21(23-15)14-4-6-16(25-2)7-5-14/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7186993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).