5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde

C17H12ClNOS — CID 79826170

IUPAC5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde
SMILESO=Cc1cc(Cl)ccc1Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H12ClNOS/c18-15-7-6-13(14(8-15)10-20)9-17-19-16(11-21-17)12-4-2-1-3-5-12/h1-8,10-11H,9H2
InChIKeyKVAQRHOGWLPMET-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.87
Rot. Bonds4

About 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde

5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde (PubChem CID 79826170) has the molecular formula C17H12ClNOS and a molecular weight of 313.81 g/mol. Its IUPAC name is 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde
PubChem CID79826170
Molecular FormulaC17H12ClNOS
Molecular Weight313.81 g/mol
Exact Mass313.03
IUPAC Name5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde
SMILESO=Cc1cc(Cl)ccc1Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H12ClNOS/c18-15-7-6-13(14(8-15)10-20)9-17-19-16(11-21-17)12-4-2-1-3-5-12/h1-8,10-11H,9H2
InChIKeyKVAQRHOGWLPMET-UHFFFAOYSA-N
XLogP4.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde
CID 79817395
2-benzyl-5-chlorobenzaldehyde
CID 121230690
4-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde
CID 79817502
3-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenol
CID 83130460
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methoxy]benzaldehyde
CID 87822274
2-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-4-carbaldehyde
CID 60998346
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
2-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazole
CID 47173323
4-(2-benzyl-1,3-thiazol-4-yl)-2,6-dichlorophenol
CID 22932379
1-(2-chloro-4-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
CID 112731541
N-[2-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]phenyl]formamide
CID 54046250
4-phenyl-1,3-thiazole-2-carbaldehyde
CID 3538814

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde?
The IUPAC name of 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde (CID 79826170) is 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde?
The canonical SMILES for 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde is O=Cc1cc(Cl)ccc1Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde?
The InChIKey is KVAQRHOGWLPMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNOS/c18-15-7-6-13(14(8-15)10-20)9-17-19-16(11-21-17)12-4-2-1-3-5-12/h1-8,10-11H,9H2.
What are the key properties of 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde?
5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde has a molecular weight of 313.81 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 79826170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).