tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate

C18H20N2O4S — CID 90431275

IUPACtert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2ccnc(C#CCOCCO)c2)n1
InChIInChI=1S/C18H20N2O4S/c1-18(2,3)24-17(22)15-12-25-16(20-15)13-6-7-19-14(11-13)5-4-9-23-10-8-21/h6-7,11-12,21H,8-10H2,1-3H3
InChIKeyQXLXOKZMBRMPCL-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate

tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 90431275) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID90431275
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nametert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2ccnc(C#CCOCCO)c2)n1
InChIInChI=1S/C18H20N2O4S/c1-18(2,3)24-17(22)15-12-25-16(20-15)13-6-7-19-14(11-13)5-4-9-23-10-8-21/h6-7,11-12,21H,8-10H2,1-3H3
InChIKeyQXLXOKZMBRMPCL-UHFFFAOYSA-N
XLogP2.52
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[3-(2-hydroxyethoxy)propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 90431278
3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid
CID 90431099
tert-butyl 2-[2-(3-methoxy-3-oxopropyl)-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 90431094
tert-butyl 2-[2-[(E)-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]prop-1-enyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 90431184
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
CID 170970267
tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 129015459
tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 118641100
ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[4-nitro-1-(oxan-4-yl)pyrazole-3-carbonyl]amino]ethyl]amino]prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 90431144
prop-2-ynyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153458
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carboxylate
CID 53393346
ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate
CID 130276187
methyl 2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 113306348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate (CID 90431275) is tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1csc(-c2ccnc(C#CCOCCO)c2)n1.
What is the InChIKey of tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QXLXOKZMBRMPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-18(2,3)24-17(22)15-12-25-16(20-15)13-6-7-19-14(11-13)5-4-9-23-10-8-21/h6-7,11-12,21H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90431275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).