3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C24H11BrF2N2O4S2 — CID 108722320

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1cccs1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C24H11BrF2N2O4S2/c25-11-3-4-15-10(6-11)7-16(33-15)21(30)19-20(17-2-1-5-34-17)29(23(32)22(19)31)24-28-14-8-12(26)13(27)9-18(14)35-24/h1-9,20,31H
InChIKeyWBTBFKJRYQITKC-UHFFFAOYSA-N
MW573.40 g/mol
LogP6.93
Rot. Bonds4

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108722320) has the molecular formula C24H11BrF2N2O4S2 and a molecular weight of 573.40 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108722320
Molecular FormulaC24H11BrF2N2O4S2
Molecular Weight573.40 g/mol
Exact Mass571.93
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1cccs1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C24H11BrF2N2O4S2/c25-11-3-4-15-10(6-11)7-16(33-15)21(30)19-20(17-2-1-5-34-17)29(23(32)22(19)31)24-28-14-8-12(26)13(27)9-18(14)35-24/h1-9,20,31H
InChIKeyWBTBFKJRYQITKC-UHFFFAOYSA-N
XLogP6.93
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.40
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-benzofuran-2-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3330985
(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033639
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722561
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714665
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622448
(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033652
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722059
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108623730
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108709265
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722476
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4734892
1-(1H-benzimidazol-2-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588701

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108722320) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1cccs1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is WBTBFKJRYQITKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11BrF2N2O4S2/c25-11-3-4-15-10(6-11)7-16(33-15)21(30)19-20(17-2-1-5-34-17)29(23(32)22(19)31)24-28-14-8-12(26)13(27)9-18(14)35-24/h1-9,20,31H.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 573.40 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108722320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).