2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide

C15H19N3O4S — CID 119514890

IUPAC2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NCC3CCCN3)cc2S1(=O)=O
InChIInChI=1S/C15H19N3O4S/c1-2-18-15(20)12-6-5-10(8-13(12)23(18,21)22)14(19)17-9-11-4-3-7-16-11/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,17,19)
InChIKeyPDSULVJAJSQLKY-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.33
Rot. Bonds4

About 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide

2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide (PubChem CID 119514890) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
PubChem CID119514890
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NCC3CCCN3)cc2S1(=O)=O
InChIInChI=1S/C15H19N3O4S/c1-2-18-15(20)12-6-5-10(8-13(12)23(18,21)22)14(19)17-9-11-4-3-7-16-11/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,17,19)
InChIKeyPDSULVJAJSQLKY-UHFFFAOYSA-N
XLogP0.33
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide (CID 119514890) is 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide is CCN1C(=O)c2ccc(C(=O)NCC3CCCN3)cc2S1(=O)=O.
What is the InChIKey of 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide?
The InChIKey is PDSULVJAJSQLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-18-15(20)12-6-5-10(8-13(12)23(18,21)22)14(19)17-9-11-4-3-7-16-11/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,17,19).
What are the key properties of 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide?
2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 119514890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).