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

C23H14BrN3O3S — CID 127038439

IUPAC1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(-c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)cc2C=O)cc1
InChIInChI=1S/C23H14BrN3O3S/c1-13-2-4-14(5-3-13)21-16(11-28)10-27(26-21)23-25-19(12-31-23)18-9-15-8-17(24)6-7-20(15)30-22(18)29/h2-12H,1H3
InChIKeyUXVZHQIRTKXTSI-UHFFFAOYSA-N
MW492.35 g/mol
LogP5.65
Rot. Bonds4

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

1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 127038439) has the molecular formula C23H14BrN3O3S and a molecular weight of 492.35 g/mol. Its IUPAC name is 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID127038439
Molecular FormulaC23H14BrN3O3S
Molecular Weight492.35 g/mol
Exact Mass490.99
IUPAC Name1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(-c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)cc2C=O)cc1
InChIInChI=1S/C23H14BrN3O3S/c1-13-2-4-14(5-3-13)21-16(11-28)10-27(26-21)23-25-19(12-31-23)18-9-15-8-17(24)6-7-20(15)30-22(18)29/h2-12H,1H3
InChIKeyUXVZHQIRTKXTSI-UHFFFAOYSA-N
XLogP5.65
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.35
LogP ≤ 55.65
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-phenylpyrazole-4-carbaldehyde
CID 127038434
3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 127038435
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 71732594
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
3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one
CID 175679421
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
2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
CID 3737482
(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 5345032
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-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3123909
3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
CID 3535291
6-bromo-3-[2-(2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
CID 4694725

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 127038439) is 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)cc2C=O)cc1.
What is the InChIKey of 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is UXVZHQIRTKXTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O3S/c1-13-2-4-14(5-3-13)21-16(11-28)10-27(26-21)23-25-19(12-31-23)18-9-15-8-17(24)6-7-20(15)30-22(18)29/h2-12H,1H3.
What are the key properties of 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 492.35 g/mol, XLogP of 5.65, 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-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 127038439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).