1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid

C24H26ClN3O3S — CID 54576499

IUPAC1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C24H26ClN3O3S/c1-4-18-16(11-28-12-17(13-28)24(29)30)6-5-7-19(18)22-26-23(32-27-22)15-8-9-21(20(25)10-15)31-14(2)3/h5-10,14,17H,4,11-13H2,1-3H3,(H,29,30)
InChIKeyCYDCYXCERHAJMG-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.39
Rot. Bonds8

About 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 54576499) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID54576499
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C24H26ClN3O3S/c1-4-18-16(11-28-12-17(13-28)24(29)30)6-5-7-19(18)22-26-23(32-27-22)15-8-9-21(20(25)10-15)31-14(2)3/h5-10,14,17H,4,11-13H2,1-3H3,(H,29,30)
InChIKeyCYDCYXCERHAJMG-UHFFFAOYSA-N
XLogP5.39
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid (CID 54576499) is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid is CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.
What is the InChIKey of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CYDCYXCERHAJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-4-18-16(11-28-12-17(13-28)24(29)30)6-5-7-19(18)22-26-23(32-27-22)15-8-9-21(20(25)10-15)31-14(2)3/h5-10,14,17H,4,11-13H2,1-3H3,(H,29,30).
What are the key properties of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 472.01 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 54576499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).