methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate

C20H18N2O4S — CID 55457843

IUPACmethyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C23CCC(=O)N2c2ccccc2S3)c1
InChIInChI=1S/C20H18N2O4S/c1-12-7-8-13(18(24)26-2)11-14(12)21-19(25)20-10-9-17(23)22(20)15-5-3-4-6-16(15)27-20/h3-8,11H,9-10H2,1-2H3,(H,21,25)
InChIKeyZSUOGOQPSCCXTB-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.35
Rot. Bonds3

About methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate

methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate (PubChem CID 55457843) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate
PubChem CID55457843
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namemethyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C23CCC(=O)N2c2ccccc2S3)c1
InChIInChI=1S/C20H18N2O4S/c1-12-7-8-13(18(24)26-2)11-14(12)21-19(25)20-10-9-17(23)22(20)15-5-3-4-6-16(15)27-20/h3-8,11H,9-10H2,1-2H3,(H,21,25)
InChIKeyZSUOGOQPSCCXTB-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573811
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684757
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573706
1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
N-(4-acetyl-1,3-thiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55457240
(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 27698851
(3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 51573787
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 42900301
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687275
(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 95233220

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate (CID 55457843) is methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C23CCC(=O)N2c2ccccc2S3)c1.
What is the InChIKey of methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate?
The InChIKey is ZSUOGOQPSCCXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12-7-8-13(18(24)26-2)11-14(12)21-19(25)20-10-9-17(23)22(20)15-5-3-4-6-16(15)27-20/h3-8,11H,9-10H2,1-2H3,(H,21,25).
What are the key properties of methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate?
methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate has a molecular weight of 382.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate is sourced from PubChem (CID 55457843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).