naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

C23H20N2O4S — CID 55943866

IUPACnaphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc2ccccc12)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C23H20N2O4S/c26-23(29-15-17-9-5-8-16-7-1-2-10-18(16)17)20-12-6-14-25(20)22-19-11-3-4-13-21(19)30(27,28)24-22/h1-5,7-11,13,20H,6,12,14-15H2/t20-/m0/s1
InChIKeyYQLUTLKXTDQHCB-FQEVSTJZSA-N
MW420.49 g/mol
LogP3.50
Rot. Bonds3

About naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 55943866) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
PubChem CID55943866
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namenaphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc2ccccc12)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C23H20N2O4S/c26-23(29-15-17-9-5-8-16-7-1-2-10-18(16)17)20-12-6-14-25(20)22-19-11-3-4-13-21(19)30(27,28)24-22/h1-5,7-11,13,20H,6,12,14-15H2/t20-/m0/s1
InChIKeyYQLUTLKXTDQHCB-FQEVSTJZSA-N
XLogP3.50
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (CID 55943866) is naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is O=C(OCc1cccc2ccccc12)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is YQLUTLKXTDQHCB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N2O4S/c26-23(29-15-17-9-5-8-16-7-1-2-10-18(16)17)20-12-6-14-25(20)22-19-11-3-4-13-21(19)30(27,28)24-22/h1-5,7-11,13,20H,6,12,14-15H2/t20-/m0/s1.
What are the key properties of naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55943866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).