7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide

C22H16N2O5S — CID 40889923

IUPAC7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H16N2O5S/c1-3-8-24-14-10-16-17(28-12-27-16)11-19(14)30-22(24)23-21(25)18-9-13-6-5-7-15(26-4-2)20(13)29-18/h1,5-7,9-11H,4,8,12H2,2H3/b23-22-
InChIKeyZJTWWUQPZXLGBI-FCQUAONHSA-N
MW420.45 g/mol
LogP3.95
Rot. Bonds4

About 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide

7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide (PubChem CID 40889923) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide
PubChem CID40889923
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H16N2O5S/c1-3-8-24-14-10-16-17(28-12-27-16)11-19(14)30-22(24)23-21(25)18-9-13-6-5-7-15(26-4-2)20(13)29-18/h1,5-7,9-11H,4,8,12H2,2H3/b23-22-
InChIKeyZJTWWUQPZXLGBI-FCQUAONHSA-N
XLogP3.95
TPSA75.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
CID 40889959
7-ethoxy-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889889
7-ethoxy-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889892
3,4-dimethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508730
3,4,5-triethoxy-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006746
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889961
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508773
2-phenoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007392
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

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide?
The IUPAC name of 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide (CID 40889923) is 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide is C#CCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide?
The InChIKey is ZJTWWUQPZXLGBI-FCQUAONHSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-3-8-24-14-10-16-17(28-12-27-16)11-19(14)30-22(24)23-21(25)18-9-13-6-5-7-15(26-4-2)20(13)29-18/h1,5-7,9-11H,4,8,12H2,2H3/b23-22-.
What are the key properties of 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide?
7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).