propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate

C21H23NO3S — CID 10248534

IUPACpropan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(C2=NC(Cc3ccccc3)(C(=O)OC(C)C)CS2)cc1
InChIInChI=1S/C21H23NO3S/c1-15(2)25-20(23)21(13-16-7-5-4-6-8-16)14-26-19(22-21)17-9-11-18(24-3)12-10-17/h4-12,15H,13-14H2,1-3H3
InChIKeyQQQXLWSLTJSFQX-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.12
Rot. Bonds6

About propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate

propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate (PubChem CID 10248534) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate
PubChem CID10248534
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Namepropan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(C2=NC(Cc3ccccc3)(C(=O)OC(C)C)CS2)cc1
InChIInChI=1S/C21H23NO3S/c1-15(2)25-20(23)21(13-16-7-5-4-6-8-16)14-26-19(22-21)17-9-11-18(24-3)12-10-17/h4-12,15H,13-14H2,1-3H3
InChIKeyQQQXLWSLTJSFQX-UHFFFAOYSA-N
XLogP4.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569234
tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
CID 132551102
tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate
CID 11975534
N-benzyl-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 24609866
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24609849
ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 11831819
2-(2,4-dimethoxyphenyl)-4-propan-2-yl-5H-1,3-thiazole-4-carboxylic acid
CID 68895170
methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
N-benzyl-N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-methylpropanamide
CID 42822314
N-benzyl-5-(4-methoxyphenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 6621305
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
1-[5-benzyl-4-(4-methoxyphenyl)-5-methylcyclopenta-1,3-dien-1-yl]-4-methoxybenzene
CID 101114423

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate (CID 10248534) is propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate is COc1ccc(C2=NC(Cc3ccccc3)(C(=O)OC(C)C)CS2)cc1.
What is the InChIKey of propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate?
The InChIKey is QQQXLWSLTJSFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-15(2)25-20(23)21(13-16-7-5-4-6-8-16)14-26-19(22-21)17-9-11-18(24-3)12-10-17/h4-12,15H,13-14H2,1-3H3.
What are the key properties of propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate?
propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10248534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).