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1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C23H23FN2O2S — CID 151381456

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)s2)cc1F
InChIInChI=1S/C23H23FN2O2S/c1-14(2)19-8-7-17(9-20(19)24)21-10-25-22(29-21)16-5-3-15(4-6-16)11-26-12-18(13-26)23(27)28/h3-10,14,18H,11-13H2,1-2H3,(H,27,28)
InChIKeyOSMQIOLMKIZIGM-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.26
Rot. Bonds6

About 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 151381456) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID151381456
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)s2)cc1F
InChIInChI=1S/C23H23FN2O2S/c1-14(2)19-8-7-17(9-20(19)24)21-10-25-22(29-21)16-5-3-15(4-6-16)11-26-12-18(13-26)23(27)28/h3-10,14,18H,11-13H2,1-2H3,(H,27,28)
InChIKeyOSMQIOLMKIZIGM-UHFFFAOYSA-N
XLogP5.26
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 151381456) is 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)c1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)s2)cc1F.
What is the InChIKey of 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is OSMQIOLMKIZIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-14(2)19-8-7-17(9-20(19)24)21-10-25-22(29-21)16-5-3-15(4-6-16)11-26-12-18(13-26)23(27)28/h3-10,14,18H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 410.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 151381456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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