7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one

C21H22N2O2S — CID 88884676

IUPAC7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one
SMILESC=Cc1nc(-c2cc3ccc(N(CC)CC)cc3oc2=O)sc1/C=C\C
InChIInChI=1S/C21H22N2O2S/c1-5-9-19-17(6-2)22-20(26-19)16-12-14-10-11-15(23(7-3)8-4)13-18(14)25-21(16)24/h5-6,9-13H,2,7-8H2,1,3-4H3/b9-5-
InChIKeyCYXGEAJUQJKBMY-UITAMQMPSA-N
MW366.49 g/mol
LogP5.44
Rot. Bonds6

About 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one

7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 88884676) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one
PubChem CID88884676
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one
SMILESC=Cc1nc(-c2cc3ccc(N(CC)CC)cc3oc2=O)sc1/C=C\C
InChIInChI=1S/C21H22N2O2S/c1-5-9-19-17(6-2)22-20(26-19)16-12-14-10-11-15(23(7-3)8-4)13-18(14)25-21(16)24/h5-6,9-13H,2,7-8H2,1,3-4H3/b9-5-
InChIKeyCYXGEAJUQJKBMY-UITAMQMPSA-N
XLogP5.44
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one (CID 88884676) is 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one is C=Cc1nc(-c2cc3ccc(N(CC)CC)cc3oc2=O)sc1/C=C\C.
What is the InChIKey of 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is CYXGEAJUQJKBMY-UITAMQMPSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-5-9-19-17(6-2)22-20(26-19)16-12-14-10-11-15(23(7-3)8-4)13-18(14)25-21(16)24/h5-6,9-13H,2,7-8H2,1,3-4H3/b9-5-.
What are the key properties of 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one?
7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 366.49 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 88884676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).