2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid

C18H22N2O2S — CID 97180955

IUPAC2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(C)c(-c2nc(N3CCCC3)sc2CC(=O)O)c(C)c1
InChIInChI=1S/C18H22N2O2S/c1-11-8-12(2)16(13(3)9-11)17-14(10-15(21)22)23-18(19-17)20-6-4-5-7-20/h8-9H,4-7,10H2,1-3H3,(H,21,22)
InChIKeyWATSBUIFRXHTPS-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.96
Rot. Bonds4

About 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 97180955) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID97180955
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(C)c(-c2nc(N3CCCC3)sc2CC(=O)O)c(C)c1
InChIInChI=1S/C18H22N2O2S/c1-11-8-12(2)16(13(3)9-11)17-14(10-15(21)22)23-18(19-17)20-6-4-5-7-20/h8-9H,4-7,10H2,1-3H3,(H,21,22)
InChIKeyWATSBUIFRXHTPS-UHFFFAOYSA-N
XLogP3.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-piperidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 97180956
2-[4-(2,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180942
2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180935
2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180992
2-[4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 3159723
2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97181048
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819
2-[4-(2,4-dimethylphenyl)-2-propyl-1,3-thiazol-5-yl]acetic acid
CID 82069390
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methanamine
CID 62765688
2-[4-ethyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 82430991
2-[2-(diethylamino)-4-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 97180938

Frequently Asked Questions

What is the IUPAC name of 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid (CID 97180955) is 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid is Cc1cc(C)c(-c2nc(N3CCCC3)sc2CC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is WATSBUIFRXHTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-11-8-12(2)16(13(3)9-11)17-14(10-15(21)22)23-18(19-17)20-6-4-5-7-20/h8-9H,4-7,10H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 330.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 97180955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).