N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide

C20H17N3O4S — CID 134112452

IUPACN-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide
SMILESCOc1ccc(CN2CC(O)=C(C(=O)Nc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C20H17N3O4S/c1-27-13-8-6-12(7-9-13)10-23-11-15(24)17(19(23)26)18(25)22-20-21-14-4-2-3-5-16(14)28-20/h2-9,24H,10-11H2,1H3,(H,21,22,25)
InChIKeyCFNMQXUTJLGGTD-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.10
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide

N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide (PubChem CID 134112452) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide
PubChem CID134112452
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide
SMILESCOc1ccc(CN2CC(O)=C(C(=O)Nc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C20H17N3O4S/c1-27-13-8-6-12(7-9-13)10-23-11-15(24)17(19(23)26)18(25)22-20-21-14-4-2-3-5-16(14)28-20/h2-9,24H,10-11H2,1H3,(H,21,22,25)
InChIKeyCFNMQXUTJLGGTD-UHFFFAOYSA-N
XLogP3.10
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2097657
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
N-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 108805574
N-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831825
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4252970
N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 3536846
N-(1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)triazol-1-yl]acetamide
CID 155528498
1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide
CID 31031821
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide
CID 44753805
N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 4245348
N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 46969453

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide (CID 134112452) is N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide is COc1ccc(CN2CC(O)=C(C(=O)Nc3nc4ccccc4s3)C2=O)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide?
The InChIKey is CFNMQXUTJLGGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-27-13-8-6-12(7-9-13)10-23-11-15(24)17(19(23)26)18(25)22-20-21-14-4-2-3-5-16(14)28-20/h2-9,24H,10-11H2,1H3,(H,21,22,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide is sourced from PubChem (CID 134112452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).