2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C16H20N2O3S — CID 42261961

IUPAC2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(OCCC[NH+](C)C)cc2)sc1C(=O)[O-]
InChIInChI=1S/C16H20N2O3S/c1-11-14(16(19)20)22-15(17-11)12-5-7-13(8-6-12)21-10-4-9-18(2)3/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyUGODHJVMHJTVKZ-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.40
Rot. Bonds7

About 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate

2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 42261961) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID42261961
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(OCCC[NH+](C)C)cc2)sc1C(=O)[O-]
InChIInChI=1S/C16H20N2O3S/c1-11-14(16(19)20)22-15(17-11)12-5-7-13(8-6-12)21-10-4-9-18(2)3/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyUGODHJVMHJTVKZ-UHFFFAOYSA-N
XLogP0.40
TPSA66.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
4-methyl-2-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7745336
4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7895985
4-methyl-2-[4-[(3-methylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7745349
2-(4-methoxyphenyl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 9456699
2-(4-methoxyphenyl)-4-methyl-N-(3-phenoxypropyl)-1,3-thiazole-5-carboxamide
CID 22830449
2-(4-ethoxyphenyl)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 51172455
2-(4-fluorophenyl)-N-(4-hexoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788224
2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 39161100
2-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988096
4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7895987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 42261961) is 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(OCCC[NH+](C)C)cc2)sc1C(=O)[O-].
What is the InChIKey of 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UGODHJVMHJTVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11-14(16(19)20)22-15(17-11)12-5-7-13(8-6-12)21-10-4-9-18(2)3/h5-8H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 42261961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).