1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid

C19H16N2O4S — CID 50879989

IUPAC1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C19H16N2O4S/c1-25-15-7-6-11(18-20-13-4-2-3-5-16(13)26-18)8-14(15)21-10-12(19(23)24)9-17(21)22/h2-8,12H,9-10H2,1H3,(H,23,24)
InChIKeyJQEAEWKZVSLZIF-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.41
Rot. Bonds4

About 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50879989) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50879989
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C19H16N2O4S/c1-25-15-7-6-11(18-20-13-4-2-3-5-16(13)26-18)8-14(15)21-10-12(19(23)24)9-17(21)22/h2-8,12H,9-10H2,1H3,(H,23,24)
InChIKeyJQEAEWKZVSLZIF-UHFFFAOYSA-N
XLogP3.41
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879965
(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068376
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
CID 50849775
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94077666
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55635690
methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068380
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 46569591
1-(2-methoxy-5-methylphenyl)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108810579
1-(2-methoxy-5-methylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17191964

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50879989) is 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(-c2nc3ccccc3s2)cc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JQEAEWKZVSLZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-25-15-7-6-11(18-20-13-4-2-3-5-16(13)26-18)8-14(15)21-10-12(19(23)24)9-17(21)22/h2-8,12H,9-10H2,1H3,(H,23,24).
What are the key properties of 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 368.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50879989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).