1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde

C26H15N3O3S — CID 127038815

IUPAC1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)nc1-c1ccccc1
InChIInChI=1S/C26H15N3O3S/c30-14-18-13-29(28-24(18)17-7-2-1-3-8-17)26-27-22(15-33-26)21-12-20-19-9-5-4-6-16(19)10-11-23(20)32-25(21)31/h1-15H
InChIKeyKFSIRGRDADUFSL-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.73
Rot. Bonds4

About 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde

1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (PubChem CID 127038815) has the molecular formula C26H15N3O3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
PubChem CID127038815
Molecular FormulaC26H15N3O3S
Molecular Weight449.49 g/mol
Exact Mass449.08
IUPAC Name1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)nc1-c1ccccc1
InChIInChI=1S/C26H15N3O3S/c30-14-18-13-29(28-24(18)17-7-2-1-3-8-17)26-27-22(15-33-26)21-12-20-19-9-5-4-6-16(19)10-11-23(20)32-25(21)31/h1-15H
InChIKeyKFSIRGRDADUFSL-UHFFFAOYSA-N
XLogP5.73
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.73
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (CID 127038815) is 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)nc1-c1ccccc1.
What is the InChIKey of 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is KFSIRGRDADUFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O3S/c30-14-18-13-29(28-24(18)17-7-2-1-3-8-17)26-27-22(15-33-26)21-12-20-19-9-5-4-6-16(19)10-11-23(20)32-25(21)31/h1-15H.
What are the key properties of 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde has a molecular weight of 449.49 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 127038815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).