1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde

C23H13Cl2N3O3S — CID 127038440

IUPAC1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(-c3nc(-c4cc5cc(Cl)cc(Cl)c5oc4=O)cs3)cc2C=O)cc1
InChIInChI=1S/C23H13Cl2N3O3S/c1-12-2-4-13(5-3-12)20-15(10-29)9-28(27-20)23-26-19(11-32-23)17-7-14-6-16(24)8-18(25)21(14)31-22(17)30/h2-11H,1H3
InChIKeyGTESRUPFPQENRF-UHFFFAOYSA-N
MW482.35 g/mol
LogP6.20
Rot. Bonds4

About 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde

1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 127038440) has the molecular formula C23H13Cl2N3O3S and a molecular weight of 482.35 g/mol. Its IUPAC name is 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID127038440
Molecular FormulaC23H13Cl2N3O3S
Molecular Weight482.35 g/mol
Exact Mass481.01
IUPAC Name1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(-c3nc(-c4cc5cc(Cl)cc(Cl)c5oc4=O)cs3)cc2C=O)cc1
InChIInChI=1S/C23H13Cl2N3O3S/c1-12-2-4-13(5-3-12)20-15(10-29)9-28(27-20)23-26-19(11-32-23)17-7-14-6-16(24)8-18(25)21(14)31-22(17)30/h2-11H,1H3
InChIKeyGTESRUPFPQENRF-UHFFFAOYSA-N
XLogP6.20
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 56.20
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 127038440) is 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Cl)cc(Cl)c5oc4=O)cs3)cc2C=O)cc1.
What is the InChIKey of 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is GTESRUPFPQENRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2N3O3S/c1-12-2-4-13(5-3-12)20-15(10-29)9-28(27-20)23-26-19(11-32-23)17-7-14-6-16(24)8-18(25)21(14)31-22(17)30/h2-11H,1H3.
What are the key properties of 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?
1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 482.35 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 127038440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).