5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde

C22H21FN2O2S — CID 155143376

IUPAC5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde
SMILESCC1(C)CCN(c2ccc(-c3csc(-c4cc(F)c(O)c(C=O)c4)n3)cc2)C1
InChIInChI=1S/C22H21FN2O2S/c1-22(2)7-8-25(13-22)17-5-3-14(4-6-17)19-12-28-21(24-19)15-9-16(11-26)20(27)18(23)10-15/h3-6,9-12,27H,7-8,13H2,1-2H3
InChIKeyHQNZFFCOCMWCBA-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.37
Rot. Bonds4

About 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde

5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde (PubChem CID 155143376) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde
PubChem CID155143376
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde
SMILESCC1(C)CCN(c2ccc(-c3csc(-c4cc(F)c(O)c(C=O)c4)n3)cc2)C1
InChIInChI=1S/C22H21FN2O2S/c1-22(2)7-8-25(13-22)17-5-3-14(4-6-17)19-12-28-21(24-19)15-9-16(11-26)20(27)18(23)10-15/h3-6,9-12,27H,7-8,13H2,1-2H3
InChIKeyHQNZFFCOCMWCBA-UHFFFAOYSA-N
XLogP5.37
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde?
The IUPAC name of 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde (CID 155143376) is 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde is CC1(C)CCN(c2ccc(-c3csc(-c4cc(F)c(O)c(C=O)c4)n3)cc2)C1.
What is the InChIKey of 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde?
The InChIKey is HQNZFFCOCMWCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-22(2)7-8-25(13-22)17-5-3-14(4-6-17)19-12-28-21(24-19)15-9-16(11-26)20(27)18(23)10-15/h3-6,9-12,27H,7-8,13H2,1-2H3.
What are the key properties of 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde?
5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde has a molecular weight of 396.49 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde is sourced from PubChem (CID 155143376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).