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

C25H28ClN3O3S — CID 54576290

IUPAC1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid
SMILESCCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C25H28ClN3O3S/c1-4-19-16(10-11-29-13-18(14-29)25(30)31)6-5-7-20(19)23-27-24(33-28-23)17-8-9-22(21(26)12-17)32-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31)
InChIKeyUOTAFSKJYBNPQN-UHFFFAOYSA-N
MW486.04 g/mol
LogP5.43
Rot. Bonds9

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

1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid (PubChem CID 54576290) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 g/mol. Its IUPAC name is 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid
PubChem CID54576290
Molecular FormulaC25H28ClN3O3S
Molecular Weight486.04 g/mol
Exact Mass485.15
IUPAC Name1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid
SMILESCCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C25H28ClN3O3S/c1-4-19-16(10-11-29-13-18(14-29)25(30)31)6-5-7-20(19)23-27-24(33-28-23)17-8-9-22(21(26)12-17)32-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31)
InChIKeyUOTAFSKJYBNPQN-UHFFFAOYSA-N
XLogP5.43
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid (CID 54576290) is 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid is CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.
What is the InChIKey of 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid?
The InChIKey is UOTAFSKJYBNPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c1-4-19-16(10-11-29-13-18(14-29)25(30)31)6-5-7-20(19)23-27-24(33-28-23)17-8-9-22(21(26)12-17)32-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31).
What are the key properties of 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid?
1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid has a molecular weight of 486.04 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 54576290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).