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

C21H14N2O5S — CID 40889706

IUPAC7-methoxy-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(OC)c3o2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H14N2O5S/c1-3-7-23-13-9-15-16(27-11-26-15)10-18(13)29-21(23)22-20(24)17-8-12-5-4-6-14(25-2)19(12)28-17/h1,4-6,8-10H,7,11H2,2H3/b22-21-
InChIKeyLTJGDOKJMIVSNN-DQRAZIAOSA-N
MW406.42 g/mol
LogP3.56
Rot. Bonds3

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

7-methoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide (PubChem CID 40889706) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is 7-methoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide
PubChem CID40889706
Molecular FormulaC21H14N2O5S
Molecular Weight406.42 g/mol
Exact Mass406.06
IUPAC Name7-methoxy-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(OC)c3o2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H14N2O5S/c1-3-7-23-13-9-15-16(27-11-26-15)10-18(13)29-21(23)22-20(24)17-8-12-5-4-6-14(25-2)19(12)28-17/h1,4-6,8-10H,7,11H2,2H3/b22-21-
InChIKeyLTJGDOKJMIVSNN-DQRAZIAOSA-N
XLogP3.56
TPSA75.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.56
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-ethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide
CID 40889923
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-7-ethoxy-1-benzofuran-2-carboxamide
CID 40889959
3,4-dimethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508730
7-ethoxy-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889889
2-(4-methoxyphenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40700335
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
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-methoxy-1-benzofuran-2-carboxamide
CID 40889710
2-(3-methoxyphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 16912542
3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694980
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)imidazo[1,2-a]pyridine-3-carboxamide
CID 43945959

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-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-methoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide (CID 40889706) is 7-methoxy-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-methoxy-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-methoxy-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(OC)c3o2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 7-methoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide?
The InChIKey is LTJGDOKJMIVSNN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H14N2O5S/c1-3-7-23-13-9-15-16(27-11-26-15)10-18(13)29-21(23)22-20(24)17-8-12-5-4-6-14(25-2)19(12)28-17/h1,4-6,8-10H,7,11H2,2H3/b22-21-.
What are the key properties of 7-methoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-benzofuran-2-carboxamide?
7-methoxy-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 406.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-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 40889706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).