7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one

C25H24N2O2S — CID 154623432

IUPAC7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one
SMILESC#CCN1c2ccccc2SC1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C25H24N2O2S/c1-4-15-27-21-9-7-8-10-23(21)30-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-22(18)29-25(19)28/h1,7-14,16-17,24H,5-6,15H2,2-3H3/b14-12+
InChIKeyDEBLDOAFONAGHD-WYMLVPIESA-N
MW416.55 g/mol
LogP5.22
Rot. Bonds6

About 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one

7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one (PubChem CID 154623432) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one
PubChem CID154623432
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one
SMILESC#CCN1c2ccccc2SC1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C25H24N2O2S/c1-4-15-27-21-9-7-8-10-23(21)30-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-22(18)29-25(19)28/h1,7-14,16-17,24H,5-6,15H2,2-3H3/b14-12+
InChIKeyDEBLDOAFONAGHD-WYMLVPIESA-N
XLogP5.22
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one (CID 154623432) is 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one is C#CCN1c2ccccc2SC1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O.
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one?
The InChIKey is DEBLDOAFONAGHD-WYMLVPIESA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-4-15-27-21-9-7-8-10-23(21)30-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-22(18)29-25(19)28/h1,7-14,16-17,24H,5-6,15H2,2-3H3/b14-12+.
What are the key properties of 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one?
7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one has a molecular weight of 416.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one is sourced from PubChem (CID 154623432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).