[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone

C20H20N2O3S — CID 136545071

IUPAC[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
SMILESCOc1cccc(C2CC(O)CN2C(=O)c2nsc3ccc(C)cc23)c1
InChIInChI=1S/C20H20N2O3S/c1-12-6-7-18-16(8-12)19(21-26-18)20(24)22-11-14(23)10-17(22)13-4-3-5-15(9-13)25-2/h3-9,14,17,23H,10-11H2,1-2H3
InChIKeyTUZONKRXTQHJOR-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.56
Rot. Bonds3

About [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone

[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone (PubChem CID 136545071) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
PubChem CID136545071
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
SMILESCOc1cccc(C2CC(O)CN2C(=O)c2nsc3ccc(C)cc23)c1
InChIInChI=1S/C20H20N2O3S/c1-12-6-7-18-16(8-12)19(21-26-18)20(24)22-11-14(23)10-17(22)13-4-3-5-15(9-13)25-2/h3-9,14,17,23H,10-11H2,1-2H3
InChIKeyTUZONKRXTQHJOR-UHFFFAOYSA-N
XLogP3.56
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 129346475
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129481472
(2,6-dimethylpyrimidin-4-yl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129346675
(1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129346275
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 129481695
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-quinoxalin-5-ylmethanone
CID 129350056
(3-ethyl-6-methylpyridazin-4-yl)-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129481435
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 129481486
[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 128965922
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
furan-3-yl-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129481618
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 129481726

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
The IUPAC name of [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone (CID 136545071) is [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone.
What is the SMILES notation for [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
The canonical SMILES for [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone is COc1cccc(C2CC(O)CN2C(=O)c2nsc3ccc(C)cc23)c1.
What is the InChIKey of [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
The InChIKey is TUZONKRXTQHJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-6-7-18-16(8-12)19(21-26-18)20(24)22-11-14(23)10-17(22)13-4-3-5-15(9-13)25-2/h3-9,14,17,23H,10-11H2,1-2H3.
What are the key properties of [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone has a molecular weight of 368.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone is sourced from PubChem (CID 136545071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).