N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C20H20N2O2S — CID 112816984

IUPACN-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCc1ccc(C(C)NC(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIInChI=1S/C20H20N2O2S/c1-13-7-9-15(10-8-13)14(2)21-19(24)20-12-11-18(23)22(20)16-5-3-4-6-17(16)25-20/h3-10,14H,11-12H2,1-2H3,(H,21,24)
InChIKeyPGPYDMBMFSUVGC-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.80
Rot. Bonds3

About N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 112816984) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID112816984
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC NameN-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCc1ccc(C(C)NC(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIInChI=1S/C20H20N2O2S/c1-13-7-9-15(10-8-13)14(2)21-19(24)20-12-11-18(23)22(20)16-5-3-4-6-17(16)25-20/h3-10,14H,11-12H2,1-2H3,(H,21,24)
InChIKeyPGPYDMBMFSUVGC-UHFFFAOYSA-N
XLogP3.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 112816984) is N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is Cc1ccc(C(C)NC(=O)C23CCC(=O)N2c2ccccc2S3)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is PGPYDMBMFSUVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-7-9-15(10-8-13)14(2)21-19(24)20-12-11-18(23)22(20)16-5-3-4-6-17(16)25-20/h3-10,14H,11-12H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 112816984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).