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

C22H10Cl3N3O3S — CID 127038435

IUPAC3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H10Cl3N3O3S/c23-14-3-1-11(2-4-14)19-13(9-29)8-28(27-19)22-26-18(10-32-22)16-6-12-5-15(24)7-17(25)20(12)31-21(16)30/h1-10H
InChIKeyYOBMXFBNTOAJGA-UHFFFAOYSA-N
MW502.77 g/mol
LogP6.54
Rot. Bonds4

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

3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (PubChem CID 127038435) has the molecular formula C22H10Cl3N3O3S and a molecular weight of 502.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
PubChem CID127038435
Molecular FormulaC22H10Cl3N3O3S
Molecular Weight502.77 g/mol
Exact Mass500.95
IUPAC Name3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H10Cl3N3O3S/c23-14-3-1-11(2-4-14)19-13(9-29)8-28(27-19)22-26-18(10-32-22)16-6-12-5-15(24)7-17(25)20(12)31-21(16)30/h1-10H
InChIKeyYOBMXFBNTOAJGA-UHFFFAOYSA-N
XLogP6.54
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 56.54
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-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 127038439
1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038434
3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 71732778
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 71732594
3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one
CID 3387814
2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
CID 11575762
1-(2,4-dichlorophenyl)-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43324340
3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
CID 106758401
6,8-dichloro-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 780522
4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide
CID 127050777
(E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135426253
3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 139214571

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (CID 127038435) is 3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is O=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The InChIKey is YOBMXFBNTOAJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl3N3O3S/c23-14-3-1-11(2-4-14)19-13(9-29)8-28(27-19)22-26-18(10-32-22)16-6-12-5-15(24)7-17(25)20(12)31-21(16)30/h1-10H.
What are the key properties of 3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde has a molecular weight of 502.77 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 127038435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).