N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide

C23H22N2O5S — CID 40889927

IUPACN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H22N2O5S/c1-5-10-25-15-12-17(27-3)18(28-4)13-20(15)31-23(25)24-22(26)19-11-14-8-7-9-16(29-6-2)21(14)30-19/h5,7-9,11-13H,1,6,10H2,2-4H3/b24-23-
InChIKeyMXKFIGIKIFGRGX-VHXPQNKSSA-N
MW438.51 g/mol
LogP4.79
Rot. Bonds7

About N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 40889927) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
PubChem CID40889927
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H22N2O5S/c1-5-10-25-15-12-17(27-3)18(28-4)13-20(15)31-23(25)24-22(26)19-11-14-8-7-9-16(29-6-2)21(14)30-19/h5,7-9,11-13H,1,6,10H2,2-4H3/b24-23-
InChIKeyMXKFIGIKIFGRGX-VHXPQNKSSA-N
XLogP4.79
TPSA75.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
CID 40889710
ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40889926
7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889930
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
CID 40889959
7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889961
7-ethoxy-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889889
methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40889854
7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide
CID 40889923
7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889982
7-ethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889820
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
CID 40889686
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 4121901

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide (CID 40889927) is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide is C=CCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is MXKFIGIKIFGRGX-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-5-10-25-15-12-17(27-3)18(28-4)13-20(15)31-23(25)24-22(26)19-11-14-8-7-9-16(29-6-2)21(14)30-19/h5,7-9,11-13H,1,6,10H2,2-4H3/b24-23-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide?
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).