ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate

C17H18N4O3S — CID 3460643

IUPACethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate
SMILESCCOC(=O)C(N=S(C)(=O)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H18N4O3S/c1-3-24-17(22)16(19-25(2,23)13-9-5-4-6-10-13)21-15-12-8-7-11-14(15)18-20-21/h4-12,16H,3H2,1-2H3
InChIKeyUAIYHXGSLJCDKJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.65
Rot. Bonds5

About ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate

ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate (PubChem CID 3460643) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate.

Molecular Properties

Compound Nameethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate
PubChem CID3460643
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Nameethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate
SMILESCCOC(=O)C(N=S(C)(=O)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H18N4O3S/c1-3-24-17(22)16(19-25(2,23)13-9-5-4-6-10-13)21-15-12-8-7-11-14(15)18-20-21/h4-12,16H,3H2,1-2H3
InChIKeyUAIYHXGSLJCDKJ-UHFFFAOYSA-N
XLogP2.65
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate?
The IUPAC name of ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate (CID 3460643) is ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate.
What is the SMILES notation for ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate?
The canonical SMILES for ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate is CCOC(=O)C(N=S(C)(=O)c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate?
The InChIKey is UAIYHXGSLJCDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-24-17(22)16(19-25(2,23)13-9-5-4-6-10-13)21-15-12-8-7-11-14(15)18-20-21/h4-12,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate?
ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate has a molecular weight of 358.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate is sourced from PubChem (CID 3460643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).