3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid

C27H32N4O4S — CID 135124548

IUPAC3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(C)c(C(c3nc(COCc4ccc(OC)cc4)c(C)s3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C27H32N4O4S/c1-7-31-22-13-12-20(16(2)24(22)29-30-31)23(27(4,5)26(32)33)25-28-21(17(3)36-25)15-35-14-18-8-10-19(34-6)11-9-18/h8-13,23H,7,14-15H2,1-6H3,(H,32,33)
InChIKeyGXZLUILYEAQJDL-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.49
Rot. Bonds10

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 135124548) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID135124548
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(C)c(C(c3nc(COCc4ccc(OC)cc4)c(C)s3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C27H32N4O4S/c1-7-31-22-13-12-20(16(2)24(22)29-30-31)23(27(4,5)26(32)33)25-28-21(17(3)36-25)15-35-14-18-8-10-19(34-6)11-9-18/h8-13,23H,7,14-15H2,1-6H3,(H,32,33)
InChIKeyGXZLUILYEAQJDL-UHFFFAOYSA-N
XLogP5.49
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123900
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoate
CID 135142825
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid
CID 135124604
methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
CID 135124599
3-[4-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403367
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid
CID 135124505
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
CID 146408249
[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
CID 175838615
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
(3S)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135143071
(1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol
CID 155730712
3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 170315884

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid (CID 135124548) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid is CCn1nnc2c(C)c(C(c3nc(COCc4ccc(OC)cc4)c(C)s3)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is GXZLUILYEAQJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-7-31-22-13-12-20(16(2)24(22)29-30-31)23(27(4,5)26(32)33)25-28-21(17(3)36-25)15-35-14-18-8-10-19(34-6)11-9-18/h8-13,23H,7,14-15H2,1-6H3,(H,32,33).
What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid?
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 508.64 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135124548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).