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

C23H23N2O2S+ — CID 122381452

IUPAC7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(C=Cc3sc4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C23H23N2O2S/c1-4-25(5-2)18-12-10-16-14-17(23(26)27-20(16)15-18)11-13-22-24(3)19-8-6-7-9-21(19)28-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeyPPMYYDFYGNVLOG-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.85
Rot. Bonds5

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

7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one (PubChem CID 122381452) has the molecular formula C23H23N2O2S+ and a molecular weight of 391.52 g/mol. Its IUPAC name is 7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
PubChem CID122381452
Molecular FormulaC23H23N2O2S+
Molecular Weight391.52 g/mol
Exact Mass391.15
IUPAC Name7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(C=Cc3sc4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C23H23N2O2S/c1-4-25(5-2)18-12-10-16-14-17(23(26)27-20(16)15-18)11-13-22-24(3)19-8-6-7-9-21(19)28-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeyPPMYYDFYGNVLOG-UHFFFAOYSA-N
XLogP4.85
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one (CID 122381452) is 7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one is CCN(CC)c1ccc2cc(C=Cc3sc4ccccc4[n+]3C)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?
The InChIKey is PPMYYDFYGNVLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O2S/c1-4-25(5-2)18-12-10-16-14-17(23(26)27-20(16)15-18)11-13-22-24(3)19-8-6-7-9-21(19)28-22/h6-15H,4-5H2,1-3H3/q+1.
What are the key properties of 7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?
7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one has a molecular weight of 391.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one is sourced from PubChem (CID 122381452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).