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

C27H29ClF3N3O5S — CID 66982022

IUPAC1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClN3O3S.C2HF3O2/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;3-2(4,5)1(6)7/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31);(H,6,7)
InChIKeySEIVYLBIKGJWKT-UHFFFAOYSA-N
MW600.06 g/mol
LogP6.07
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;2,2,2-trifluoroacetic acid

1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66982022) has the molecular formula C27H29ClF3N3O5S and a molecular weight of 600.06 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid
PubChem CID66982022
Molecular FormulaC27H29ClF3N3O5S
Molecular Weight600.06 g/mol
Exact Mass599.15
IUPAC Name1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClN3O3S.C2HF3O2/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;3-2(4,5)1(6)7/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31);(H,6,7)
InChIKeySEIVYLBIKGJWKT-UHFFFAOYSA-N
XLogP6.07
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.06
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (CID 66982022) is 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid is CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is SEIVYLBIKGJWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3S.C2HF3O2/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;3-2(4,5)1(6)7/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31);(H,6,7).
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;2,2,2-trifluoroacetic acid?
1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 600.06 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66982022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).