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

C22H20N2O5S — CID 40889710

IUPACN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H20N2O5S/c1-5-9-24-14-11-16(27-3)17(28-4)12-19(14)30-22(24)23-21(25)18-10-13-7-6-8-15(26-2)20(13)29-18/h5-8,10-12H,1,9H2,2-4H3/b23-22-
InChIKeyRGQMSJOGBUVOFV-FCQUAONHSA-N
MW424.48 g/mol
LogP4.40
Rot. Bonds6

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

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 40889710) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID40889710
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H20N2O5S/c1-5-9-24-14-11-16(27-3)17(28-4)12-19(14)30-22(24)23-21(25)18-10-13-7-6-8-15(26-2)20(13)29-18/h5-8,10-12H,1,9H2,2-4H3/b23-22-
InChIKeyRGQMSJOGBUVOFV-FCQUAONHSA-N
XLogP4.40
TPSA75.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.40
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-ethoxy-1-benzofuran-2-carboxamide
CID 40889927
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
7-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40888945
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
CID 40889686
7-methoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide
CID 40889706
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 40508854
7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889749
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40508949
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide
CID 43979584
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
CID 40889674

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide (CID 40889710) is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide is C=CCn1/c(=N/C(=O)c2cc3cccc(OC)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-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is RGQMSJOGBUVOFV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-5-9-24-14-11-16(27-3)17(28-4)12-19(14)30-22(24)23-21(25)18-10-13-7-6-8-15(26-2)20(13)29-18/h5-8,10-12H,1,9H2,2-4H3/b23-22-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide?
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 4.40, 6 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-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).