methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate

C16H17NO4S — CID 12991947

IUPACmethyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(CCc2ccccc2)OC(C)=O)n1
InChIInChI=1S/C16H17NO4S/c1-11(18)21-14(9-8-12-6-4-3-5-7-12)15-17-13(10-22-15)16(19)20-2/h3-7,10,14H,8-9H2,1-2H3
InChIKeySJOCLNLELRTGOS-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.17
Rot. Bonds6

About methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate

methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 12991947) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID12991947
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(CCc2ccccc2)OC(C)=O)n1
InChIInChI=1S/C16H17NO4S/c1-11(18)21-14(9-8-12-6-4-3-5-7-12)15-17-13(10-22-15)16(19)20-2/h3-7,10,14H,8-9H2,1-2H3
InChIKeySJOCLNLELRTGOS-UHFFFAOYSA-N
XLogP3.17
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Phenylethyl)-1,3-thiazole-4-carboxylic acid
CID 50990527
Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627
Benzyl 2-phenylthiazole-4-carboxylate
CID 8278199
Ethyl 2-(2-fluorophenyl)thiazole-4-carboxylate
CID 2995947
Ethyl 2-phenylthiazole-4-carboxylate
CID 10036966
Ethyl 2-(4-ethylphenyl)thiazole-4-carboxylate
CID 53407520
Methyl 2-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 70700711
2-[(S)-2-(1-Benzyl-propoxycarbonylamino)-hexanoyl]-thiazole-4-carboxylic acid ethyl ester
CID 44391513
ethyl 2-[(2S)-2-[(3-methyl-1-phenylbutan-2-yl)oxycarbonylamino]hexanoyl]-1,3-thiazole-4-carboxylate
CID 44391521
ethyl 2-[(2S)-2-[(4-methyl-1-phenylpentan-2-yl)oxycarbonylamino]hexanoyl]-1,3-thiazole-4-carboxylate
CID 44391606
Ethyl 2-[2-(1-phenylbutan-2-yloxycarbonylamino)acetyl]-1,3-thiazole-4-carboxylate
CID 44391660

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate (CID 12991947) is methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(CCc2ccccc2)OC(C)=O)n1.
What is the InChIKey of methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SJOCLNLELRTGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11(18)21-14(9-8-12-6-4-3-5-7-12)15-17-13(10-22-15)16(19)20-2/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate?
methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 12991947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).