2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid

C20H26N2O4S — CID 143039900

IUPAC2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCON=C(C)C(Cc1ccc(OCCc2scnc2C)cc1)C(=O)O
InChIInChI=1S/C20H26N2O4S/c1-4-10-26-22-14(2)18(20(23)24)12-16-5-7-17(8-6-16)25-11-9-19-15(3)21-13-27-19/h5-8,13,18H,4,9-12H2,1-3H3,(H,23,24)
InChIKeyYWRUEILHEMQJHQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.12
Rot. Bonds11

About 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid

2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (PubChem CID 143039900) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
PubChem CID143039900
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCON=C(C)C(Cc1ccc(OCCc2scnc2C)cc1)C(=O)O
InChIInChI=1S/C20H26N2O4S/c1-4-10-26-22-14(2)18(20(23)24)12-16-5-7-17(8-6-16)25-11-9-19-15(3)21-13-27-19/h5-8,13,18H,4,9-12H2,1-3H3,(H,23,24)
InChIKeyYWRUEILHEMQJHQ-UHFFFAOYSA-N
XLogP4.12
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
CID 74438331
3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid
CID 152521290
2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid
CID 105344837
2-[(4-chlorophenyl)methyl]-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 62071690
(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid
CID 11420299
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoic acid
CID 65444170
4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoic acid
CID 55035243
1-[4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]ethanone
CID 63651606
1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone
CID 104613756
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid
CID 151043931

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The IUPAC name of 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (CID 143039900) is 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.
What is the SMILES notation for 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The canonical SMILES for 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is CCCON=C(C)C(Cc1ccc(OCCc2scnc2C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The InChIKey is YWRUEILHEMQJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-10-26-22-14(2)18(20(23)24)12-16-5-7-17(8-6-16)25-11-9-19-15(3)21-13-27-19/h5-8,13,18H,4,9-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid has a molecular weight of 390.51 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is sourced from PubChem (CID 143039900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).