4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde

C14H7F2NOS2 — CID 63802848

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(Sc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C14H7F2NOS2/c15-9-5-8(7-18)6-10(16)13(9)20-14-17-11-3-1-2-4-12(11)19-14/h1-7H
InChIKeyZWSABXLSGJCRMW-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.54
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde

4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde (PubChem CID 63802848) has the molecular formula C14H7F2NOS2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
PubChem CID63802848
Molecular FormulaC14H7F2NOS2
Molecular Weight307.35 g/mol
Exact Mass306.99
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(Sc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C14H7F2NOS2/c15-9-5-8(7-18)6-10(16)13(9)20-14-17-11-3-1-2-4-12(11)19-14/h1-7H
InChIKeyZWSABXLSGJCRMW-UHFFFAOYSA-N
XLogP4.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770
2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 1484909
4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide
CID 71584454
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline
CID 60875381
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 122197338
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 163364545
azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
CID 132802391
5-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorobenzamide
CID 107198338

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde (CID 63802848) is 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde is O=Cc1cc(F)c(Sc2nc3ccccc3s2)c(F)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde?
The InChIKey is ZWSABXLSGJCRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NOS2/c15-9-5-8(7-18)6-10(16)13(9)20-14-17-11-3-1-2-4-12(11)19-14/h1-7H.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde?
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde has a molecular weight of 307.35 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde is sourced from PubChem (CID 63802848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).