ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate

C19H23N3O4S — CID 95102262

IUPACethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O
InChIInChI=1S/C19H23N3O4S/c1-4-16(19(23)26-5-2)22-13-21(15-10-8-14(3)9-11-15)18-17(27(22,24)25)7-6-12-20-18/h6-12,16H,4-5,13H2,1-3H3/t16-/m1/s1
InChIKeyTYVBLKZINPJVAS-MRXNPFEDSA-N
MW389.48 g/mol
LogP2.83
Rot. Bonds5

About ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate

ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate (PubChem CID 95102262) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate
PubChem CID95102262
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O
InChIInChI=1S/C19H23N3O4S/c1-4-16(19(23)26-5-2)22-13-21(15-10-8-14(3)9-11-15)18-17(27(22,24)25)7-6-12-20-18/h6-12,16H,4-5,13H2,1-3H3/t16-/m1/s1
InChIKeyTYVBLKZINPJVAS-MRXNPFEDSA-N
XLogP2.83
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate?
The IUPAC name of ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate (CID 95102262) is ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate?
The canonical SMILES for ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate is CCOC(=O)[C@@H](CC)N1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O.
What is the InChIKey of ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate?
The InChIKey is TYVBLKZINPJVAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-16(19(23)26-5-2)22-13-21(15-10-8-14(3)9-11-15)18-17(27(22,24)25)7-6-12-20-18/h6-12,16H,4-5,13H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate?
ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate has a molecular weight of 389.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate is sourced from PubChem (CID 95102262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).