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

C25H28N2O2S — CID 150020003

IUPAC1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)ccc1-c1ncc(-c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C25H28N2O2S/c1-4-18-11-17(13-27-14-21(15-27)25(28)29)5-10-22(18)24-26-12-23(30-24)20-8-6-19(7-9-20)16(2)3/h5-12,16,21H,4,13-15H2,1-3H3,(H,28,29)
InChIKeyDFBGYZAXTDYOLK-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.68
Rot. Bonds7

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

1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 150020003) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID150020003
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)ccc1-c1ncc(-c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C25H28N2O2S/c1-4-18-11-17(13-27-14-21(15-27)25(28)29)5-10-22(18)24-26-12-23(30-24)20-8-6-19(7-9-20)16(2)3/h5-12,16,21H,4,13-15H2,1-3H3,(H,28,29)
InChIKeyDFBGYZAXTDYOLK-UHFFFAOYSA-N
XLogP5.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 150020003) is 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)ccc1-c1ncc(-c2ccc(C(C)C)cc2)s1.
What is the InChIKey of 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DFBGYZAXTDYOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-4-18-11-17(13-27-14-21(15-27)25(28)29)5-10-22(18)24-26-12-23(30-24)20-8-6-19(7-9-20)16(2)3/h5-12,16,21H,4,13-15H2,1-3H3,(H,28,29).
What are the key properties of 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 420.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 150020003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).