2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C23H15BrN2O5S — CID 5261187

IUPAC2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)C3c3cccc(Br)c3)oc12
InChIInChI=1S/C23H15BrN2O5S/c1-30-15-7-3-5-13-11-16(31-21(13)15)19(27)17-18(12-4-2-6-14(24)10-12)26(22(29)20(17)28)23-25-8-9-32-23/h2-11,18,28H,1H3
InChIKeyALDXQHUARHRJIM-UHFFFAOYSA-N
MW511.35 g/mol
LogP5.44
Rot. Bonds5

About 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 5261187) has the molecular formula C23H15BrN2O5S and a molecular weight of 511.35 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
PubChem CID5261187
Molecular FormulaC23H15BrN2O5S
Molecular Weight511.35 g/mol
Exact Mass509.99
IUPAC Name2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)C3c3cccc(Br)c3)oc12
InChIInChI=1S/C23H15BrN2O5S/c1-30-15-7-3-5-13-11-16(31-21(13)15)19(27)17-18(12-4-2-6-14(24)10-12)26(22(29)20(17)28)23-25-8-9-32-23/h2-11,18,28H,1H3
InChIKeyALDXQHUARHRJIM-UHFFFAOYSA-N
XLogP5.44
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 18828741
2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 18828746
2-(2-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 5241456
2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 5241307
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 5241581
2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4866186
2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864526
2-(4-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pyridin-2-yl-2H-pyrrol-5-one
CID 18828846
2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 2949573
(2S)-2-(3-bromophenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 97037371
(2R)-2-(3-bromophenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 97037370
4-hydroxy-1-(2-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638487

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 5261187) is 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)C3c3cccc(Br)c3)oc12.
What is the InChIKey of 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is ALDXQHUARHRJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O5S/c1-30-15-7-3-5-13-11-16(31-21(13)15)19(27)17-18(12-4-2-6-14(24)10-12)26(22(29)20(17)28)23-25-8-9-32-23/h2-11,18,28H,1H3.
What are the key properties of 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 511.35 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 5261187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).