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

C23H20N2O3S — CID 40889959

IUPACN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(C)c(C)cc21
InChIInChI=1S/C23H20N2O3S/c1-5-10-25-17-11-14(3)15(4)12-20(17)29-23(25)24-22(26)19-13-16-8-7-9-18(27-6-2)21(16)28-19/h1,7-9,11-13H,6,10H2,2-4H3/b24-23-
InChIKeyUPBBOTXMOFBVPJ-VHXPQNKSSA-N
MW404.49 g/mol
LogP4.84
Rot. Bonds4

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

N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 40889959) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
PubChem CID40889959
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC NameN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(C)c(C)cc21
InChIInChI=1S/C23H20N2O3S/c1-5-10-25-17-11-14(3)15(4)12-20(17)29-23(25)24-22(26)19-13-16-8-7-9-18(27-6-2)21(16)28-19/h1,7-9,11-13H,6,10H2,2-4H3/b24-23-
InChIKeyUPBBOTXMOFBVPJ-VHXPQNKSSA-N
XLogP4.84
TPSA56.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889889
7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889961
7-ethoxy-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889892
7-methoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide
CID 40889706
ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40889926
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
CID 40889927
7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889930
methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40889854
7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889982
ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 40889859
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 41016338

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide (CID 40889959) is N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide is C#CCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is UPBBOTXMOFBVPJ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-5-10-25-17-11-14(3)15(4)12-20(17)29-23(25)24-22(26)19-13-16-8-7-9-18(27-6-2)21(16)28-19/h1,7-9,11-13H,6,10H2,2-4H3/b24-23-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide?
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).