methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate

C18H22N2O4S — CID 101222857

IUPACmethyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H](C)NC(=O)OC(C)(C)C)sc1-c1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-11(19-17(22)24-18(2,3)4)15-20-13(16(21)23-5)14(25-15)12-9-7-6-8-10-12/h6-11H,1-5H3,(H,19,22)/t11-/m0/s1
InChIKeyLPYIQTXSKCZDCT-NSHDSACASA-N
MW362.45 g/mol
LogP4.18
Rot. Bonds4

About methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate

methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 101222857) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID101222857
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namemethyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H](C)NC(=O)OC(C)(C)C)sc1-c1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-11(19-17(22)24-18(2,3)4)15-20-13(16(21)23-5)14(25-15)12-9-7-6-8-10-12/h6-11H,1-5H3,(H,19,22)/t11-/m0/s1
InChIKeyLPYIQTXSKCZDCT-NSHDSACASA-N
XLogP4.18
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 124567722
methyl 5-methyl-2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate
CID 101222843
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
2-(1-methoxyethyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 79615913
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
CID 73098567
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate
CID 141472588
tert-butyl N-[(1S)-1-(4-phenyl-1,3-oxazol-5-yl)ethyl]carbamate
CID 10661007
tert-butyl N-[(1R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 134338437
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
CID 16663836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate (CID 101222857) is methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc([C@H](C)NC(=O)OC(C)(C)C)sc1-c1ccccc1.
What is the InChIKey of methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is LPYIQTXSKCZDCT-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11(19-17(22)24-18(2,3)4)15-20-13(16(21)23-5)14(25-15)12-9-7-6-8-10-12/h6-11H,1-5H3,(H,19,22)/t11-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate?
methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 101222857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).