3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one

C24H26N3O2S+ — CID 123607433

IUPAC3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C=Cc3sc4ccccc4[n+]3CCN)c(=O)oc2c1
InChIInChI=1S/C24H26N3O2S/c1-3-26(4-2)19-11-9-17-15-18(24(28)29-21(17)16-19)10-12-23-27(14-13-25)20-7-5-6-8-22(20)30-23/h5-12,15-16H,3-4,13-14,25H2,1-2H3/q+1
InChIKeyUEWBCVITHXYEJO-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.27
Rot. Bonds7

About 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one

3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one (PubChem CID 123607433) has the molecular formula C24H26N3O2S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
PubChem CID123607433
Molecular FormulaC24H26N3O2S+
Molecular Weight420.56 g/mol
Exact Mass420.17
IUPAC Name3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C=Cc3sc4ccccc4[n+]3CCN)c(=O)oc2c1
InChIInChI=1S/C24H26N3O2S/c1-3-26(4-2)19-11-9-17-15-18(24(28)29-21(17)16-19)10-12-23-27(14-13-25)20-7-5-6-8-22(20)30-23/h5-12,15-16H,3-4,13-14,25H2,1-2H3/q+1
InChIKeyUEWBCVITHXYEJO-UHFFFAOYSA-N
XLogP4.27
TPSA63.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426803
3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426800
3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 123465645
2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide
CID 159319322
7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 123890842
7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 140785647
7-(diethylamino)-3-[(E)-2-quinolin-2-ylethenyl]chromen-2-one
CID 15686898
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide
CID 25128002
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one (CID 123607433) is 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(C=Cc3sc4ccccc4[n+]3CCN)c(=O)oc2c1.
What is the InChIKey of 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?
The InChIKey is UEWBCVITHXYEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3O2S/c1-3-26(4-2)19-11-9-17-15-18(24(28)29-21(17)16-19)10-12-23-27(14-13-25)20-7-5-6-8-22(20)30-23/h5-12,15-16H,3-4,13-14,25H2,1-2H3/q+1.
What are the key properties of 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?
3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one has a molecular weight of 420.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 123607433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).