1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C21H18N4O4S3 — CID 108792417

IUPAC1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)Nc4nc5ccc(S(C)(=O)=O)cc5s4)CC3=O)ccc2s1
InChIInChI=1S/C21H18N4O4S3/c1-11-22-16-8-13(3-6-17(16)30-11)25-10-12(7-19(25)26)20(27)24-21-23-15-5-4-14(32(2,28)29)9-18(15)31-21/h3-6,8-9,12H,7,10H2,1-2H3,(H,23,24,27)
InChIKeyWOEDNLWTIDYOMY-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.61
Rot. Bonds4

About 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108792417) has the molecular formula C21H18N4O4S3 and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108792417
Molecular FormulaC21H18N4O4S3
Molecular Weight486.60 g/mol
Exact Mass486.05
IUPAC Name1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)Nc4nc5ccc(S(C)(=O)=O)cc5s4)CC3=O)ccc2s1
InChIInChI=1S/C21H18N4O4S3/c1-11-22-16-8-13(3-6-17(16)30-11)25-10-12(7-19(25)26)20(27)24-21-23-15-5-4-14(32(2,28)29)9-18(15)31-21/h3-6,8-9,12H,7,10H2,1-2H3,(H,23,24,27)
InChIKeyWOEDNLWTIDYOMY-UHFFFAOYSA-N
XLogP3.61
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655700
(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40932407
(3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 51869312
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 108804559
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
1-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24686356
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108792239
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
1-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310627
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 108792413

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 108792417) is 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is Cc1nc2cc(N3CC(C(=O)Nc4nc5ccc(S(C)(=O)=O)cc5s4)CC3=O)ccc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WOEDNLWTIDYOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S3/c1-11-22-16-8-13(3-6-17(16)30-11)25-10-12(7-19(25)26)20(27)24-21-23-15-5-4-14(32(2,28)29)9-18(15)31-21/h3-6,8-9,12H,7,10H2,1-2H3,(H,23,24,27).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108792417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).