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

C16H18N2O3S — CID 48912047

IUPAC(2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OCC(C)(C)c2ccccc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-11(19)17-15-18-13(9-22-15)14(20)21-10-16(2,3)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,17,18,19)
InChIKeySFIGZGLLVRGIOY-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.24
Rot. Bonds5

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

(2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 48912047) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate
PubChem CID48912047
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OCC(C)(C)c2ccccc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-11(19)17-15-18-13(9-22-15)14(20)21-10-16(2,3)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,17,18,19)
InChIKeySFIGZGLLVRGIOY-UHFFFAOYSA-N
XLogP3.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Thiazolecarboxylic acid, 2-((((2-phenylethyl)amino)thioxomethyl)amino)-, ethyl ester
CID 3001113
Ethyl 2-(3-(phenylthio)propanamido)thiazole-4-carboxylate
CID 4611105
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16273810
Phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706473
(4-Cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2480376
Ethyl 2-(2-(p-tolylthio)acetamido)thiazole-4-carboxylate
CID 7254521
[3-(Dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 8892102
Ethyl 2-(3-(benzylsulfonyl)propanamido)thiazole-4-carboxylate
CID 41582803
(4-Fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469092
(2,3,4,5,6-Pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519502
(2,3-Difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 17468053
[(1S)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7468984

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate?
The IUPAC name of (2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate (CID 48912047) is (2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate is CC(=O)Nc1nc(C(=O)OCC(C)(C)c2ccccc2)cs1.
What is the InChIKey of (2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate?
The InChIKey is SFIGZGLLVRGIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11(19)17-15-18-13(9-22-15)14(20)21-10-16(2,3)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,17,18,19).
What are the key properties of (2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate?
(2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 48912047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).