methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C24H28N2O5S2 — CID 174740149

IUPACmethanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)s2)cc1.CS(=O)(=O)O
InChIInChI=1S/C23H24N2O2S.CH4O3S/c1-15(2)17-7-9-18(10-8-17)21-11-24-22(28-21)19-5-3-16(4-6-19)12-25-13-20(14-25)23(26)27;1-5(2,3)4/h3-11,15,20H,12-14H2,1-2H3,(H,26,27);1H3,(H,2,3,4)
InChIKeyDGHNCPFOHDRCEE-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.62
Rot. Bonds6

About methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 174740149) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Namemethanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID174740149
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Namemethanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)s2)cc1.CS(=O)(=O)O
InChIInChI=1S/C23H24N2O2S.CH4O3S/c1-15(2)17-7-9-18(10-8-17)21-11-24-22(28-21)19-5-3-16(4-6-19)12-25-13-20(14-25)23(26)27;1-5(2,3)4/h3-11,15,20H,12-14H2,1-2H3,(H,26,27);1H3,(H,2,3,4)
InChIKeyDGHNCPFOHDRCEE-UHFFFAOYSA-N
XLogP4.62
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 150020003
1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 151381456
1-[[3-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 176999989
1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 176999930
1-[2-(4-propan-2-ylphenyl)ethyl]azetidine-3-carboxylic acid
CID 122046852
1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 59451829
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176999932
N-methyl-1-[[4-[5-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxamide
CID 176999974
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70693975

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 174740149) is methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)c1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)s2)cc1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DGHNCPFOHDRCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S.CH4O3S/c1-15(2)17-7-9-18(10-8-17)21-11-24-22(28-21)19-5-3-16(4-6-19)12-25-13-20(14-25)23(26)27;1-5(2,3)4/h3-11,15,20H,12-14H2,1-2H3,(H,26,27);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 488.63 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-[[4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 174740149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).