(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide

C19H18FN3O3S — CID 26245318

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1F
InChIInChI=1S/C19H18FN3O3S/c1-12-8-9-13(11-15(12)20)21-19(24)16-6-4-10-23(16)18-14-5-2-3-7-17(14)27(25,26)22-18/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyAIRLBWGLWGGTSI-INIZCTEOSA-N
MW387.44 g/mol
LogP2.69
Rot. Bonds2

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 26245318) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID26245318
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1F
InChIInChI=1S/C19H18FN3O3S/c1-12-8-9-13(11-15(12)20)21-19(24)16-6-4-10-23(16)18-14-5-2-3-7-17(14)27(25,26)22-18/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyAIRLBWGLWGGTSI-INIZCTEOSA-N
XLogP2.69
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide (CID 26245318) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1F.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is AIRLBWGLWGGTSI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-12-8-9-13(11-15(12)20)21-19(24)16-6-4-10-23(16)18-14-5-2-3-7-17(14)27(25,26)22-18/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 26245318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).