ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate

C18H14N2O4S — CID 53125295

IUPACethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C=C(C#N)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H14N2O4S/c1-2-24-18(21)13-7-9-14(10-8-13)20-12-15(11-19)25(22,23)17-6-4-3-5-16(17)20/h3-10,12H,2H2,1H3
InChIKeyFQVPFVHPRRTERB-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.15
Rot. Bonds3

About ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate

ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate (PubChem CID 53125295) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate
PubChem CID53125295
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Nameethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C=C(C#N)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H14N2O4S/c1-2-24-18(21)13-7-9-14(10-8-13)20-12-15(11-19)25(22,23)17-6-4-3-5-16(17)20/h3-10,12H,2H2,1H3
InChIKeyFQVPFVHPRRTERB-UHFFFAOYSA-N
XLogP3.15
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate
CID 53125582
4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125467
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
ethyl benzoate;phthalic acid
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CID 174703430
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
CID 158970570
CID 158970570
ethyl 4-(4-cyanopyrazol-1-yl)benzoate
CID 174605681
ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate
CID 162397788
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
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CID 59157456

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate?
The IUPAC name of ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate (CID 53125295) is ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate?
The canonical SMILES for ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate is CCOC(=O)c1ccc(N2C=C(C#N)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate?
The InChIKey is FQVPFVHPRRTERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-2-24-18(21)13-7-9-14(10-8-13)20-12-15(11-19)25(22,23)17-6-4-3-5-16(17)20/h3-10,12H,2H2,1H3.
What are the key properties of ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate?
ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate has a molecular weight of 354.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate is sourced from PubChem (CID 53125295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).