ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate

C21H20N6O3S — CID 139773533

IUPACethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1nn[nH]n1)c1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C21H20N6O3S/c1-2-30-19(28)12-27(21(29)20-23-25-26-24-20)16-8-3-5-14(11-16)9-10-18-22-17(13-31-18)15-6-4-7-15/h3,5,8,11,13,15H,2,4,6-7,12H2,1H3,(H,23,24,25,26)
InChIKeyVLXBEARZXTWMRR-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.53
Rot. Bonds6

About ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate

ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate (PubChem CID 139773533) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate
PubChem CID139773533
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Nameethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1nn[nH]n1)c1cccc(C#Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C21H20N6O3S/c1-2-30-19(28)12-27(21(29)20-23-25-26-24-20)16-8-3-5-14(11-16)9-10-18-22-17(13-31-18)15-6-4-7-15/h3,5,8,11,13,15H,2,4,6-7,12H2,1H3,(H,23,24,25,26)
InChIKeyVLXBEARZXTWMRR-UHFFFAOYSA-N
XLogP2.53
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate?
The IUPAC name of ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate (CID 139773533) is ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate?
The canonical SMILES for ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate is CCOC(=O)CN(C(=O)c1nn[nH]n1)c1cccc(C#Cc2nc(C3CCC3)cs2)c1.
What is the InChIKey of ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate?
The InChIKey is VLXBEARZXTWMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-2-30-19(28)12-27(21(29)20-23-25-26-24-20)16-8-3-5-14(11-16)9-10-18-22-17(13-31-18)15-6-4-7-15/h3,5,8,11,13,15H,2,4,6-7,12H2,1H3,(H,23,24,25,26).
What are the key properties of ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate?
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate has a molecular weight of 436.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate is sourced from PubChem (CID 139773533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).