methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate

C20H18N2O3S — CID 94068380

IUPACmethyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(c2cccc(-c3nc4ccccc4s3)c2C)C1
InChIInChI=1S/C20H18N2O3S/c1-12-14(19-21-15-7-3-4-9-17(15)26-19)6-5-8-16(12)22-11-13(10-18(22)23)20(24)25-2/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyNNGFQBOZYLFZBY-ZDUSSCGKSA-N
MW366.44 g/mol
LogP3.80
Rot. Bonds3

About methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate

methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 94068380) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID94068380
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(c2cccc(-c3nc4ccccc4s3)c2C)C1
InChIInChI=1S/C20H18N2O3S/c1-12-14(19-21-15-7-3-4-9-17(15)26-19)6-5-8-16(12)22-11-13(10-18(22)23)20(24)25-2/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyNNGFQBOZYLFZBY-ZDUSSCGKSA-N
XLogP3.80
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068376
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879989
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879965
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692876
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
methyl 1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693793

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate (CID 94068380) is methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@H]1CC(=O)N(c2cccc(-c3nc4ccccc4s3)c2C)C1.
What is the InChIKey of methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NNGFQBOZYLFZBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12-14(19-21-15-7-3-4-9-17(15)26-19)6-5-8-16(12)22-11-13(10-18(22)23)20(24)25-2/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).