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

C21H19N2O2S+ — CID 123890842

IUPAC7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
SMILESCN(C)c1ccc2cc(C=Cc3sc4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C21H19N2O2S/c1-22(2)16-10-8-14-12-15(21(24)25-18(14)13-16)9-11-20-23(3)17-6-4-5-7-19(17)26-20/h4-13H,1-3H3/q+1
InChIKeyUSVWLPGLRBZGGQ-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.07
Rot. Bonds3

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

7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one (PubChem CID 123890842) has the molecular formula C21H19N2O2S+ and a molecular weight of 363.46 g/mol. Its IUPAC name is 7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one.

Molecular Properties

Compound Name7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
PubChem CID123890842
Molecular FormulaC21H19N2O2S+
Molecular Weight363.46 g/mol
Exact Mass363.12
IUPAC Name7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
SMILESCN(C)c1ccc2cc(C=Cc3sc4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C21H19N2O2S/c1-22(2)16-10-8-14-12-15(21(24)25-18(14)13-16)9-11-20-23(3)17-6-4-5-7-19(17)26-20/h4-13H,1-3H3/q+1
InChIKeyUSVWLPGLRBZGGQ-UHFFFAOYSA-N
XLogP4.07
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.07
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

3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 123607433
3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426803
3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 123465645
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 140785647
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide
CID 25128002
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?
The IUPAC name of 7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one (CID 123890842) is 7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one.
What is the SMILES notation for 7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?
The canonical SMILES for 7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one is CN(C)c1ccc2cc(C=Cc3sc4ccccc4[n+]3C)c(=O)oc2c1.
What is the InChIKey of 7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?
The InChIKey is USVWLPGLRBZGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O2S/c1-22(2)16-10-8-14-12-15(21(24)25-18(14)13-16)9-11-20-23(3)17-6-4-5-7-19(17)26-20/h4-13H,1-3H3/q+1.
What are the key properties of 7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?
7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one has a molecular weight of 363.46 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one is sourced from PubChem (CID 123890842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).