3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one

C25H21N3O3S — CID 3879709

IUPAC3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C25H21N3O3S/c1-3-28(4-2)17-10-9-16-12-19(23(26)30-22(16)13-17)24-27-20(14-32-24)18-11-15-7-5-6-8-21(15)31-25(18)29/h5-14,26H,3-4H2,1-2H3/b26-23-
InChIKeyVBCSKEYQYSTADW-RWEWTDSWSA-N
MW443.53 g/mol
LogP5.66
Rot. Bonds5

About 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 3879709) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID3879709
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C25H21N3O3S/c1-3-28(4-2)17-10-9-16-12-19(23(26)30-22(16)13-17)24-27-20(14-32-24)18-11-15-7-5-6-8-21(15)31-25(18)29/h5-14,26H,3-4H2,1-2H3/b26-23-
InChIKeyVBCSKEYQYSTADW-RWEWTDSWSA-N
XLogP5.66
TPSA83.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one (CID 3879709) is 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one is [H]/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is VBCSKEYQYSTADW-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-3-28(4-2)17-10-9-16-12-19(23(26)30-22(16)13-17)24-27-20(14-32-24)18-11-15-7-5-6-8-21(15)31-25(18)29/h5-14,26H,3-4H2,1-2H3/b26-23-.
What are the key properties of 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 443.53 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(diethylamino)-2-iminochromen-3-yl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 3879709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).