N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide

C26H21N3O3S — CID 3608276

IUPACN-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide
SMILESCOc1cccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)C2NC(C)=O)c1
InChIInChI=1S/C26H21N3O3S/c1-16(30)27-24-23(25-28-20-13-6-7-14-21(20)33-25)22(17-9-4-3-5-10-17)26(31)29(24)18-11-8-12-19(15-18)32-2/h3-15,24H,1-2H3,(H,27,30)
InChIKeyGONGHYLZVDELKR-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.72
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide

N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide (PubChem CID 3608276) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide
PubChem CID3608276
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide
SMILESCOc1cccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)C2NC(C)=O)c1
InChIInChI=1S/C26H21N3O3S/c1-16(30)27-24-23(25-28-20-13-6-7-14-21(20)33-25)22(17-9-4-3-5-10-17)26(31)29(24)18-11-8-12-19(15-18)32-2/h3-15,24H,1-2H3,(H,27,30)
InChIKeyGONGHYLZVDELKR-UHFFFAOYSA-N
XLogP4.72
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide (CID 3608276) is N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide is COc1cccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)C2NC(C)=O)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide?
The InChIKey is GONGHYLZVDELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-16(30)27-24-23(25-28-20-13-6-7-14-21(20)33-25)22(17-9-4-3-5-10-17)26(31)29(24)18-11-8-12-19(15-18)32-2/h3-15,24H,1-2H3,(H,27,30).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide?
N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-1-(3-methoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide is sourced from PubChem (CID 3608276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).