7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one

C25H22N2O2S — CID 58927036

IUPAC7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4c(ccc5cc(C)ccc54)s3)c(=O)oc2c1
InChIInChI=1S/C25H22N2O2S/c1-4-27(5-2)18-9-7-17-13-20(25(28)29-21(17)14-18)24-26-23-19-10-6-15(3)12-16(19)8-11-22(23)30-24/h6-14H,4-5H2,1-3H3
InChIKeyGRLXEWHVHVAXPI-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.38
Rot. Bonds4

About 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one

7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one (PubChem CID 58927036) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
PubChem CID58927036
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4c(ccc5cc(C)ccc54)s3)c(=O)oc2c1
InChIInChI=1S/C25H22N2O2S/c1-4-27(5-2)18-9-7-17-13-20(25(28)29-21(17)14-18)24-26-23-19-10-6-15(3)12-16(19)8-11-22(23)30-24/h6-14H,4-5H2,1-3H3
InChIKeyGRLXEWHVHVAXPI-UHFFFAOYSA-N
XLogP6.38
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.38
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

7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
7-(diethylamino)-3-(2,4-dimethylphenyl)chromen-2-one
CID 71659817
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
CID 87585315
3-(2-amino-1,3-thiazol-4-yl)-7-(diethylamino)chromen-2-one
CID 13126342
7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one
CID 88884676
7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 136748921
3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 123958268
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide
CID 15538581
7-(diethylamino)-3-(1,3,4-oxadiazol-2-yl)chromen-2-one
CID 10708251
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one (CID 58927036) is 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one is CCN(CC)c1ccc2cc(-c3nc4c(ccc5cc(C)ccc54)s3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one?
The InChIKey is GRLXEWHVHVAXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-4-27(5-2)18-9-7-17-13-20(25(28)29-21(17)14-18)24-26-23-19-10-6-15(3)12-16(19)8-11-22(23)30-24/h6-14H,4-5H2,1-3H3.
What are the key properties of 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one?
7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one has a molecular weight of 414.53 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one is sourced from PubChem (CID 58927036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).