3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one

C20H16N2O2S — CID 58895602

IUPAC3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
SMILESC=CN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C20H16N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h3,5-12H,1,4H2,2H3
InChIKeyHVBRXJNWAQXSOG-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.04
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one (PubChem CID 58895602) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
PubChem CID58895602
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
SMILESC=CN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C20H16N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h3,5-12H,1,4H2,2H3
InChIKeyHVBRXJNWAQXSOG-UHFFFAOYSA-N
XLogP5.04
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid
CID 155086976
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one
CID 59685525
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione
CID 54502674
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate
CID 20723911
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol
CID 162141377

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one (CID 58895602) is 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one is C=CN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one?
The InChIKey is HVBRXJNWAQXSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h3,5-12H,1,4H2,2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one has a molecular weight of 348.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one is sourced from PubChem (CID 58895602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).