2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C20H28N2O2S2 — CID 67396887

IUPAC2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCCCCCc1ccc(NCCc2csc(SC(C)(C)C(=O)O)n2)cc1
InChIInChI=1S/C20H28N2O2S2/c1-4-5-6-7-15-8-10-16(11-9-15)21-13-12-17-14-25-19(22-17)26-20(2,3)18(23)24/h8-11,14,21H,4-7,12-13H2,1-3H3,(H,23,24)
InChIKeyFCONZMFTPPQTPM-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.49
Rot. Bonds11

About 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 67396887) has the molecular formula C20H28N2O2S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID67396887
Molecular FormulaC20H28N2O2S2
Molecular Weight392.59 g/mol
Exact Mass392.16
IUPAC Name2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCCCCCc1ccc(NCCc2csc(SC(C)(C)C(=O)O)n2)cc1
InChIInChI=1S/C20H28N2O2S2/c1-4-5-6-7-15-8-10-16(11-9-15)21-13-12-17-14-25-19(22-17)26-20(2,3)18(23)24/h8-11,14,21H,4-7,12-13H2,1-3H3,(H,23,24)
InChIKeyFCONZMFTPPQTPM-UHFFFAOYSA-N
XLogP5.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide
CID 67396955
2-[[4-[2-[(5-bromo-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759234
2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759040
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759268
2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759125
2-[[4-[2-[(4-tert-butyl-1,3-thiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67400978
2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67398460
4-pentyl-N-(2-phenylethyl)aniline
CID 29284918
2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
CID 67398751
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
1-[6-[2-(4-butylanilino)ethyl]-2-pyridinyl]ethanone
CID 174893005
2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
CID 67399604

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 67396887) is 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CCCCCc1ccc(NCCc2csc(SC(C)(C)C(=O)O)n2)cc1.
What is the InChIKey of 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is FCONZMFTPPQTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S2/c1-4-5-6-7-15-8-10-16(11-9-15)21-13-12-17-14-25-19(22-17)26-20(2,3)18(23)24/h8-11,14,21H,4-7,12-13H2,1-3H3,(H,23,24).
What are the key properties of 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 392.59 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 67396887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).