2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde

C17H13F3N2OS — CID 59698808

IUPAC2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde
SMILESCCc1ncc(Cc2nc3c(F)c(F)cc(F)c3s2)cc1CC=O
InChIInChI=1S/C17H13F3N2OS/c1-2-13-10(3-4-23)5-9(8-21-13)6-14-22-16-15(20)11(18)7-12(19)17(16)24-14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyBQVMMUKBVAZJDK-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.00
Rot. Bonds5

About 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde

2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde (PubChem CID 59698808) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde
PubChem CID59698808
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde
SMILESCCc1ncc(Cc2nc3c(F)c(F)cc(F)c3s2)cc1CC=O
InChIInChI=1S/C17H13F3N2OS/c1-2-13-10(3-4-23)5-9(8-21-13)6-14-22-16-15(20)11(18)7-12(19)17(16)24-14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyBQVMMUKBVAZJDK-UHFFFAOYSA-N
XLogP4.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde?
The IUPAC name of 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde (CID 59698808) is 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde.
What is the SMILES notation for 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde?
The canonical SMILES for 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde is CCc1ncc(Cc2nc3c(F)c(F)cc(F)c3s2)cc1CC=O.
What is the InChIKey of 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde?
The InChIKey is BQVMMUKBVAZJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-2-13-10(3-4-23)5-9(8-21-13)6-14-22-16-15(20)11(18)7-12(19)17(16)24-14/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde?
2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde has a molecular weight of 350.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetaldehyde is sourced from PubChem (CID 59698808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).