1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde

C22H12BrN3O3S — CID 127038434

IUPAC1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccccc1
InChIInChI=1S/C22H12BrN3O3S/c23-16-6-7-19-14(8-16)9-17(21(28)29-19)18-12-30-22(24-18)26-10-15(11-27)20(25-26)13-4-2-1-3-5-13/h1-12H
InChIKeyTZJHFLAZFVSYNA-UHFFFAOYSA-N
MW478.33 g/mol
LogP5.34
Rot. Bonds4

About 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde

1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (PubChem CID 127038434) has the molecular formula C22H12BrN3O3S and a molecular weight of 478.33 g/mol. Its IUPAC name is 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
PubChem CID127038434
Molecular FormulaC22H12BrN3O3S
Molecular Weight478.33 g/mol
Exact Mass476.98
IUPAC Name1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccccc1
InChIInChI=1S/C22H12BrN3O3S/c23-16-6-7-19-14(8-16)9-17(21(28)29-19)18-12-30-22(24-18)26-10-15(11-27)20(25-26)13-4-2-1-3-5-13/h1-12H
InChIKeyTZJHFLAZFVSYNA-UHFFFAOYSA-N
XLogP5.34
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 127038439
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 71732594
3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 127038435
3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one
CID 175679421
4-[4-[(Z)-[[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 127050458
2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 2185414
6-bromo-3-[2-(2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
CID 4694725
3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
CID 3535291
3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one
CID 98169344
6-(5-bromo-1-benzofuran-2-yl)-3-phenylimidazo[2,1-b][1,3]thiazole
CID 155527280
2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 2840499
6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 139225890

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (CID 127038434) is 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccccc1.
What is the InChIKey of 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is TZJHFLAZFVSYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrN3O3S/c23-16-6-7-19-14(8-16)9-17(21(28)29-19)18-12-30-22(24-18)26-10-15(11-27)20(25-26)13-4-2-1-3-5-13/h1-12H.
What are the key properties of 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde has a molecular weight of 478.33 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 127038434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).