tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C16H21N3O3S — CID 167073700

IUPACtert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESC/C=C\C(=C/N)c1nc2c(s1)C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H21N3O3S/c1-5-6-10(9-17)13-18-11-7-8-19(14(20)12(11)23-13)15(21)22-16(2,3)4/h5-6,9H,7-8,17H2,1-4H3/b6-5-,10-9+
InChIKeyXQWIIOACYIRMQT-MLCWLASSSA-N
MW335.43 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 167073700) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID167073700
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Nametert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESC/C=C\C(=C/N)c1nc2c(s1)C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H21N3O3S/c1-5-6-10(9-17)13-18-11-7-8-19(14(20)12(11)23-13)15(21)22-16(2,3)4/h5-6,9H,7-8,17H2,1-4H3/b6-5-,10-9+
InChIKeyXQWIIOACYIRMQT-MLCWLASSSA-N
XLogP2.95
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 90284882
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;ethane
CID 144671243
butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 130366198
tert-butyl 2-[2-fluoro-6-[(3R)-3-methylpiperidin-1-yl]-3-pyridinyl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 177360579
6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298
tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 86690274
tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate
CID 170317880
4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid
CID 23087950
tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 84712457
tert-butyl (3E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxopyrrolidine-1-carboxylate
CID 164561979
tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 167073700) is tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is C/C=C\C(=C/N)c1nc2c(s1)C(=O)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is XQWIIOACYIRMQT-MLCWLASSSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-5-6-10(9-17)13-18-11-7-8-19(14(20)12(11)23-13)15(21)22-16(2,3)4/h5-6,9H,7-8,17H2,1-4H3/b6-5-,10-9+.
What are the key properties of tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 167073700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).