7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one

C22H23N2O2S+ — CID 20826386

IUPAC7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(-c3sc4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C22H23N2O2S/c1-5-24(6-2)15-11-12-16-14(3)20(22(25)26-18(16)13-15)21-23(4)17-9-7-8-10-19(17)27-21/h7-13H,5-6H2,1-4H3/q+1
InChIKeyDWORJXVWPYBHJO-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.65
Rot. Bonds4

About 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one

7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one (PubChem CID 20826386) has the molecular formula C22H23N2O2S+ and a molecular weight of 379.51 g/mol. Its IUPAC name is 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one
PubChem CID20826386
Molecular FormulaC22H23N2O2S+
Molecular Weight379.51 g/mol
Exact Mass379.15
IUPAC Name7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(-c3sc4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C22H23N2O2S/c1-5-24(6-2)15-11-12-16-14(3)20(22(25)26-18(16)13-15)21-23(4)17-9-7-8-10-19(17)27-21/h7-13H,5-6H2,1-4H3/q+1
InChIKeyDWORJXVWPYBHJO-UHFFFAOYSA-N
XLogP4.65
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Coumarin 6
CID 100334
3-(2-Benzothiazolyl)coumarin
CID 395989
3-(Benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
CID 112424
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210960
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210961
3-Benzothiazol-2-yl-7-piperazin-1-yl-chromen-2-one
CID 71621990
7-(Diethylamino)-3-(2-methyl-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 389235
Coumarin 545
CID 5237252
4-Methylphenyl 2-methyl-1,3-benzothiazole-6-carboxylate
CID 976399
7-Diethylamino-3-[4-(4-methoxy-phenyl)-thiazol-2-yl]-chromen-2-one
CID 1973785
Benzoic acid 2-benzothiazol-2-yl-5-benzoylamino-phenyl ester
CID 3120642
7-Diethylamino-3-[4-(2-oxo-2H-chromen-3-yl)-thiazol-2-yl]-chromen-2-one
CID 12005682

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one (CID 20826386) is 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one is CCN(CC)c1ccc2c(C)c(-c3sc4ccccc4[n+]3C)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one?
The InChIKey is DWORJXVWPYBHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O2S/c1-5-24(6-2)15-11-12-16-14(3)20(22(25)26-18(16)13-15)21-23(4)17-9-7-8-10-19(17)27-21/h7-13H,5-6H2,1-4H3/q+1.
What are the key properties of 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one?
7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one has a molecular weight of 379.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one is sourced from PubChem (CID 20826386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).