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

C22H11Cl2N3O3S — CID 127038433

IUPAC1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccccc1
InChIInChI=1S/C22H11Cl2N3O3S/c23-15-6-13-7-16(21(29)30-20(13)17(24)8-15)18-11-31-22(25-18)27-9-14(10-28)19(26-27)12-4-2-1-3-5-12/h1-11H
InChIKeyMMZZSWVAXXCGTA-UHFFFAOYSA-N
MW468.32 g/mol
LogP5.89
Rot. Bonds4

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

1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (PubChem CID 127038433) has the molecular formula C22H11Cl2N3O3S and a molecular weight of 468.32 g/mol. Its IUPAC name is 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
PubChem CID127038433
Molecular FormulaC22H11Cl2N3O3S
Molecular Weight468.32 g/mol
Exact Mass466.99
IUPAC Name1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccccc1
InChIInChI=1S/C22H11Cl2N3O3S/c23-15-6-13-7-16(21(29)30-20(13)17(24)8-15)18-11-31-22(25-18)27-9-14(10-28)19(26-27)12-4-2-1-3-5-12/h1-11H
InChIKeyMMZZSWVAXXCGTA-UHFFFAOYSA-N
XLogP5.89
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.32
LogP ≤ 55.89
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-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (CID 127038433) is 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccccc1.
What is the InChIKey of 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is MMZZSWVAXXCGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2N3O3S/c23-15-6-13-7-16(21(29)30-20(13)17(24)8-15)18-11-31-22(25-18)27-9-14(10-28)19(26-27)12-4-2-1-3-5-12/h1-11H.
What are the key properties of 1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde has a molecular weight of 468.32 g/mol, XLogP of 5.89, 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-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 127038433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).