3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one

C21H11BrN2O3S — CID 3535291

IUPAC3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
SMILES[H]/N=c1\oc2ccc(Br)cc2cc1-c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C21H11BrN2O3S/c22-13-5-6-18-12(7-13)9-15(19(23)26-18)20-24-16(10-28-20)14-8-11-3-1-2-4-17(11)27-21(14)25/h1-10,23H/b23-19-
InChIKeyYKAHQVXDYVTBQQ-NMWGTECJSA-N
MW451.30 g/mol
LogP5.57
Rot. Bonds2

About 3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one

3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 3535291) has the molecular formula C21H11BrN2O3S and a molecular weight of 451.30 g/mol. Its IUPAC name is 3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID3535291
Molecular FormulaC21H11BrN2O3S
Molecular Weight451.30 g/mol
Exact Mass449.97
IUPAC Name3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
SMILES[H]/N=c1\oc2ccc(Br)cc2cc1-c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C21H11BrN2O3S/c22-13-5-6-18-12(7-13)9-15(19(23)26-18)20-24-16(10-28-20)14-8-11-3-1-2-4-17(11)27-21(14)25/h1-10,23H/b23-19-
InChIKeyYKAHQVXDYVTBQQ-NMWGTECJSA-N
XLogP5.57
TPSA80.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.30
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one (CID 3535291) is 3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one is [H]/N=c1\oc2ccc(Br)cc2cc1-c1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is YKAHQVXDYVTBQQ-NMWGTECJSA-N. The full InChI is InChI=1S/C21H11BrN2O3S/c22-13-5-6-18-12(7-13)9-15(19(23)26-18)20-24-16(10-28-20)14-8-11-3-1-2-4-17(11)27-21(14)25/h1-10,23H/b23-19-.
What are the key properties of 3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one?
3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 451.30 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 3535291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).