4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid

C19H22N4O4S — CID 69053965

IUPAC4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(CCN3CCNS3(=O)=O)cc2)c(C(=O)O)n1C
InChIInChI=1S/C19H22N4O4S/c1-3-16-15(12-20)17(18(19(24)25)22(16)2)14-6-4-13(5-7-14)8-10-23-11-9-21-28(23,26)27/h4-7,21H,3,8-11H2,1-2H3,(H,24,25)
InChIKeyJTKPYIFAQDKTLH-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.52
Rot. Bonds6

About 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid

4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 69053965) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid
PubChem CID69053965
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(CCN3CCNS3(=O)=O)cc2)c(C(=O)O)n1C
InChIInChI=1S/C19H22N4O4S/c1-3-16-15(12-20)17(18(19(24)25)22(16)2)14-6-4-13(5-7-14)8-10-23-11-9-21-28(23,26)27/h4-7,21H,3,8-11H2,1-2H3,(H,24,25)
InChIKeyJTKPYIFAQDKTLH-UHFFFAOYSA-N
XLogP1.52
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid (CID 69053965) is 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(CCN3CCNS3(=O)=O)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is JTKPYIFAQDKTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-3-16-15(12-20)17(18(19(24)25)22(16)2)14-6-4-13(5-7-14)8-10-23-11-9-21-28(23,26)27/h4-7,21H,3,8-11H2,1-2H3,(H,24,25).
What are the key properties of 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid?
4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 402.48 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 69053965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).