ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate

C19H17N3O5S2 — CID 30824470

IUPACethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc1C
InChIInChI=1S/C19H17N3O5S2/c1-3-27-19(24)15-10-13(11-20)17(21-12(15)2)28-9-8-22-18(23)14-6-4-5-7-16(14)29(22,25)26/h4-7,10H,3,8-9H2,1-2H3
InChIKeyHPACDLQGSOETAD-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.38
Rot. Bonds6

About ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate (PubChem CID 30824470) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate
PubChem CID30824470
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC Nameethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc1C
InChIInChI=1S/C19H17N3O5S2/c1-3-27-19(24)15-10-13(11-20)17(21-12(15)2)28-9-8-22-18(23)14-6-4-5-7-16(14)29(22,25)26/h4-7,10H,3,8-9H2,1-2H3
InChIKeyHPACDLQGSOETAD-UHFFFAOYSA-N
XLogP2.38
TPSA117.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate (CID 30824470) is ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate?
The InChIKey is HPACDLQGSOETAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c1-3-27-19(24)15-10-13(11-20)17(21-12(15)2)28-9-8-22-18(23)14-6-4-5-7-16(14)29(22,25)26/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 30824470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).