2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde

C15H8F3NO2S — CID 122424122

IUPAC2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde
SMILESO=Cc1ccc2sc(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C15H8F3NO2S/c16-15(17,18)21-11-4-2-10(3-5-11)14-19-12-7-9(8-20)1-6-13(12)22-14/h1-8H
InChIKeyCRLMIQSOGINZOO-UHFFFAOYSA-N
MW323.30 g/mol
LogP4.67
Rot. Bonds3

About 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde

2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde (PubChem CID 122424122) has the molecular formula C15H8F3NO2S and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde
PubChem CID122424122
Molecular FormulaC15H8F3NO2S
Molecular Weight323.30 g/mol
Exact Mass323.02
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde
SMILESO=Cc1ccc2sc(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C15H8F3NO2S/c16-15(17,18)21-11-4-2-10(3-5-11)14-19-12-7-9(8-20)1-6-13(12)22-14/h1-8H
InChIKeyCRLMIQSOGINZOO-UHFFFAOYSA-N
XLogP4.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 54.67
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

[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate
CID 122597692
1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea
CID 155149862
2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930219
4-hydroxy-3-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 165416807
methane;4-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]benzaldehyde
CID 143849528
5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 88927246
3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
CID 118811729
1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde
CID 138625427
2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde
CID 144775740
3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 122475705
2,6-bis(4-methoxyphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 58983612
4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde
CID 126745164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde (CID 122424122) is 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde is O=Cc1ccc2sc(-c3ccc(OC(F)(F)F)cc3)nc2c1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde?
The InChIKey is CRLMIQSOGINZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2S/c16-15(17,18)21-11-4-2-10(3-5-11)14-19-12-7-9(8-20)1-6-13(12)22-14/h1-8H.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde?
2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde has a molecular weight of 323.30 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde is sourced from PubChem (CID 122424122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).