3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide

C25H16N2O5S — CID 41007124

IUPAC3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc3c(cc21)OCO3
InChIInChI=1S/C25H16N2O5S/c1-2-9-27-18-11-20-21(31-13-30-20)12-22(18)33-25(27)26-23(28)17-10-16-15-6-4-3-5-14(15)7-8-19(16)32-24(17)29/h2-8,10-12H,1,9,13H2/b26-25-
InChIKeyFTVSITQQLFHYPH-QPLCGJKRSA-N
MW456.48 g/mol
LogP4.62
Rot. Bonds3

About 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide

3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide (PubChem CID 41007124) has the molecular formula C25H16N2O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide
PubChem CID41007124
Molecular FormulaC25H16N2O5S
Molecular Weight456.48 g/mol
Exact Mass456.08
IUPAC Name3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc3c(cc21)OCO3
InChIInChI=1S/C25H16N2O5S/c1-2-9-27-18-11-20-21(31-13-30-20)12-22(18)33-25(27)26-23(28)17-10-16-15-6-4-3-5-14(15)7-8-19(16)32-24(17)29/h2-8,10-12H,1,9,13H2/b26-25-
InChIKeyFTVSITQQLFHYPH-QPLCGJKRSA-N
XLogP4.62
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)naphthalene-1-carboxamide
CID 18572801
methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136301
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide
CID 7154044
2-phenyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide
CID 43978664
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide
CID 40508731
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)naphthalene-1-carboxamide
CID 42388210
3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694653
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 3582438
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 4119279
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978703
4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691
2-naphthalen-2-yloxy-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 43943137

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide?
The IUPAC name of 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide (CID 41007124) is 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide.
What is the SMILES notation for 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide?
The canonical SMILES for 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide is C=CCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc3c(cc21)OCO3.
What is the InChIKey of 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide?
The InChIKey is FTVSITQQLFHYPH-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H16N2O5S/c1-2-9-27-18-11-20-21(31-13-30-20)12-22(18)33-25(27)26-23(28)17-10-16-15-6-4-3-5-14(15)7-8-19(16)32-24(17)29/h2-8,10-12H,1,9,13H2/b26-25-.
What are the key properties of 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide?
3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide is sourced from PubChem (CID 41007124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).