N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide

C23H21N3O5S — CID 90708780

IUPACN-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2OCC(=O)C21)c1ccc2scnc2c1
InChIInChI=1S/C23H21N3O5S/c27-15-4-1-13(2-5-15)9-17(23(30)26-8-7-19-21(26)18(28)11-31-19)25-22(29)14-3-6-20-16(10-14)24-12-32-20/h1-6,10,12,17,19,21,27H,7-9,11H2,(H,25,29)
InChIKeyBYUJCKHDSZKTQO-UHFFFAOYSA-N
MW451.50 g/mol
LogP1.91
Rot. Bonds5

About N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide

N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide (PubChem CID 90708780) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide
PubChem CID90708780
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC NameN-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2OCC(=O)C21)c1ccc2scnc2c1
InChIInChI=1S/C23H21N3O5S/c27-15-4-1-13(2-5-15)9-17(23(30)26-8-7-19-21(26)18(28)11-31-19)25-22(29)14-3-6-20-16(10-14)24-12-32-20/h1-6,10,12,17,19,21,27H,7-9,11H2,(H,25,29)
InChIKeyBYUJCKHDSZKTQO-UHFFFAOYSA-N
XLogP1.91
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide (CID 90708780) is N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide is O=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2OCC(=O)C21)c1ccc2scnc2c1.
What is the InChIKey of N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is BYUJCKHDSZKTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c27-15-4-1-13(2-5-15)9-17(23(30)26-8-7-19-21(26)18(28)11-31-19)25-22(29)14-3-6-20-16(10-14)24-12-32-20/h1-6,10,12,17,19,21,27H,7-9,11H2,(H,25,29).
What are the key properties of N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide?
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 90708780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).