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

C27H23N3O3S — CID 4153036

IUPACN-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide
SMILESCCOc1ccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)C2NC(C)=O)cc1
InChIInChI=1S/C27H23N3O3S/c1-3-33-20-15-13-19(14-16-20)30-25(28-17(2)31)24(23(27(30)32)18-9-5-4-6-10-18)26-29-21-11-7-8-12-22(21)34-26/h4-16,25H,3H2,1-2H3,(H,28,31)
InChIKeyRHTBRCPWKRPGRG-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.11
Rot. Bonds6

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

N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide (PubChem CID 4153036) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide
PubChem CID4153036
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide
SMILESCCOc1ccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)C2NC(C)=O)cc1
InChIInChI=1S/C27H23N3O3S/c1-3-33-20-15-13-19(14-16-20)30-25(28-17(2)31)24(23(27(30)32)18-9-5-4-6-10-18)26-29-21-11-7-8-12-22(21)34-26/h4-16,25H,3H2,1-2H3,(H,28,31)
InChIKeyRHTBRCPWKRPGRG-UHFFFAOYSA-N
XLogP5.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.11
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-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide (CID 4153036) is N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide is CCOc1ccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)C2NC(C)=O)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide?
The InChIKey is RHTBRCPWKRPGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-3-33-20-15-13-19(14-16-20)30-25(28-17(2)31)24(23(27(30)32)18-9-5-4-6-10-18)26-29-21-11-7-8-12-22(21)34-26/h4-16,25H,3H2,1-2H3,(H,28,31).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide?
N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide has a molecular weight of 469.57 g/mol, XLogP of 5.11, 6 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-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide is sourced from PubChem (CID 4153036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).