3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol

C37H25Cl2N3O2S2 — CID 160833291

IUPAC3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol
SMILESO=Cc1c(-c2ccc(Cl)cc2)nsc1-c1ccccc1.OC(c1cccnc1)c1c(-c2ccc(Cl)cc2)nsc1-c1ccccc1
InChIInChI=1S/C21H15ClN2OS.C16H10ClNOS/c22-17-10-8-14(9-11-17)19-18(20(25)16-7-4-12-23-13-16)21(26-24-19)15-5-2-1-3-6-15;17-13-8-6-11(7-9-13)15-14(10-19)16(20-18-15)12-4-2-1-3-5-12/h1-13,20,25H;1-10H
InChIKeySHBWEOQTIJSRJL-UHFFFAOYSA-N
MW678.67 g/mol
LogP10.55
Rot. Bonds7

About 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol

3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol (PubChem CID 160833291) has the molecular formula C37H25Cl2N3O2S2 and a molecular weight of 678.67 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol
PubChem CID160833291
Molecular FormulaC37H25Cl2N3O2S2
Molecular Weight678.67 g/mol
Exact Mass677.08
IUPAC Name3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol
SMILESO=Cc1c(-c2ccc(Cl)cc2)nsc1-c1ccccc1.OC(c1cccnc1)c1c(-c2ccc(Cl)cc2)nsc1-c1ccccc1
InChIInChI=1S/C21H15ClN2OS.C16H10ClNOS/c22-17-10-8-14(9-11-17)19-18(20(25)16-7-4-12-23-13-16)21(26-24-19)15-5-2-1-3-6-15;17-13-8-6-11(7-9-13)15-14(10-19)16(20-18-15)12-4-2-1-3-5-12/h1-13,20,25H;1-10H
InChIKeySHBWEOQTIJSRJL-UHFFFAOYSA-N
XLogP10.55
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.67
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Chloro-phenyl)-5-phenyl-isothiazol-4-yl]-pyridin-3-yl-methanol
CID 25135290
5-(4-Chlorophenyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[5-(4-chlorophenyl)-3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol
CID 157580626
3-(4-Chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol
CID 159031434
1-[3-(4-Chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]ethanone;1-[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-1-pyridin-3-ylethanol
CID 160073292
3,5-Bis(4-chlorophenyl)-4-(2-pyridin-3-yloxiran-2-yl)-1,2-thiazole;[3,5-bis(4-chlorophenyl)-1,2-thiazol-4-yl]-pyridin-3-ylmethanone
CID 161715429
[5-(2-Chlorophenyl)-3-(4-chlorophenyl)-1,2-thiazol-4-yl]-pyridin-3-ylmethanol
CID 25185271
[5-(3-Chlorophenyl)-3-(4-chlorophenyl)-1,2-thiazol-4-yl]-pyridin-3-ylmethanol
CID 25185272
[3,5-Bis(4-chlorophenyl)-1,2-thiazol-4-yl]-pyridin-3-ylmethanol
CID 25189412

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol (CID 160833291) is 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol is O=Cc1c(-c2ccc(Cl)cc2)nsc1-c1ccccc1.OC(c1cccnc1)c1c(-c2ccc(Cl)cc2)nsc1-c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol?
The InChIKey is SHBWEOQTIJSRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS.C16H10ClNOS/c22-17-10-8-14(9-11-17)19-18(20(25)16-7-4-12-23-13-16)21(26-24-19)15-5-2-1-3-6-15;17-13-8-6-11(7-9-13)15-14(10-19)16(20-18-15)12-4-2-1-3-5-12/h1-13,20,25H;1-10H.
What are the key properties of 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol?
3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol has a molecular weight of 678.67 g/mol, XLogP of 10.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-phenyl-1,2-thiazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-phenyl-1,2-thiazol-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 160833291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).