1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde

C24H17N3O4S — CID 127042311

IUPAC1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCOc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(C)cc5)n4)n3)c(=O)oc12
InChIInChI=1S/C24H17N3O4S/c1-14-6-8-15(9-7-14)21-17(12-28)11-27(26-21)24-25-19(13-32-24)18-10-16-4-3-5-20(30-2)22(16)31-23(18)29/h3-13H,1-2H3
InChIKeyWMFXWASMZFBXFT-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.90
Rot. Bonds5

About 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde

1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 127042311) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID127042311
Molecular FormulaC24H17N3O4S
Molecular Weight443.48 g/mol
Exact Mass443.09
IUPAC Name1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCOc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(C)cc5)n4)n3)c(=O)oc12
InChIInChI=1S/C24H17N3O4S/c1-14-6-8-15(9-7-14)21-17(12-28)11-27(26-21)24-25-19(13-32-24)18-10-16-4-3-5-20(30-2)22(16)31-23(18)29/h3-13H,1-2H3
InChIKeyWMFXWASMZFBXFT-UHFFFAOYSA-N
XLogP4.90
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 127042311) is 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde is COc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(C)cc5)n4)n3)c(=O)oc12.
What is the InChIKey of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is WMFXWASMZFBXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S/c1-14-6-8-15(9-7-14)21-17(12-28)11-27(26-21)24-25-19(13-32-24)18-10-16-4-3-5-20(30-2)22(16)31-23(18)29/h3-13H,1-2H3.
What are the key properties of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 443.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 127042311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).