2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one

C19H18N2O2S — CID 172877101

IUPAC2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one
SMILESO=C(c1ccc(Cn2sc3ccccc3c2=O)cc1)N1CCCC1
InChIInChI=1S/C19H18N2O2S/c22-18(20-11-3-4-12-20)15-9-7-14(8-10-15)13-21-19(23)16-5-1-2-6-17(16)24-21/h1-2,5-10H,3-4,11-13H2
InChIKeyGCVUOHDCMGAYEN-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.35
Rot. Bonds3

About 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one

2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one (PubChem CID 172877101) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one
PubChem CID172877101
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one
SMILESO=C(c1ccc(Cn2sc3ccccc3c2=O)cc1)N1CCCC1
InChIInChI=1S/C19H18N2O2S/c22-18(20-11-3-4-12-20)15-9-7-14(8-10-15)13-21-19(23)16-5-1-2-6-17(16)24-21/h1-2,5-10H,3-4,11-13H2
InChIKeyGCVUOHDCMGAYEN-UHFFFAOYSA-N
XLogP3.35
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 58011595
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069
1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione
CID 46375719
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 38000598
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
2-(2-nitrophenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 18153736
1-benzyl-5-phenyl-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 55733051
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 167938471
2-(2-fluorophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159675
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one (CID 172877101) is 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one is O=C(c1ccc(Cn2sc3ccccc3c2=O)cc1)N1CCCC1.
What is the InChIKey of 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The InChIKey is GCVUOHDCMGAYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-18(20-11-3-4-12-20)15-9-7-14(8-10-15)13-21-19(23)16-5-1-2-6-17(16)24-21/h1-2,5-10H,3-4,11-13H2.
What are the key properties of 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one?
2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one has a molecular weight of 338.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 172877101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).