4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid

C17H20N2O4S — CID 83526215

IUPAC4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1csc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H20N2O4S/c1-17(2,3)23-16(22)18-9-8-13-10-24-14(19-13)11-4-6-12(7-5-11)15(20)21/h4-7,10H,8-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyQHXGWUIMCBWZMQ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.58
Rot. Bonds5

About 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid

4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 83526215) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID83526215
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1csc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H20N2O4S/c1-17(2,3)23-16(22)18-9-8-13-10-24-14(19-13)11-4-6-12(7-5-11)15(20)21/h4-7,10H,8-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyQHXGWUIMCBWZMQ-UHFFFAOYSA-N
XLogP3.58
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287432
ethyl N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]carbamate
CID 110317496
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735177
tert-butyl N-[3-oxo-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propyl]carbamate
CID 30086829
ethyl N-[2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]ethyl]carbamate
CID 110351919
N'-tert-butyl-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
CID 7522183
4-bromo-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287449
3,4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287435
1-(2-hydroxy-2,3-dimethylbutyl)-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]urea
CID 111976952
N-[2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]ethyl]acetamide
CID 110351882
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692
N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-phenylacetamide
CID 35344893

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid (CID 83526215) is 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid is CC(C)(C)OC(=O)NCCc1csc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is QHXGWUIMCBWZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-17(2,3)23-16(22)18-9-8-13-10-24-14(19-13)11-4-6-12(7-5-11)15(20)21/h4-7,10H,8-9H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid?
4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 348.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 83526215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).