2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C29H21BrN2O6S — CID 4864526

IUPAC2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3cccc(Br)c3)sc2c1
InChIInChI=1S/C29H21BrN2O6S/c1-3-37-18-10-11-19-22(14-18)39-29(31-19)32-24(15-6-4-8-17(30)12-15)23(26(34)28(32)35)25(33)21-13-16-7-5-9-20(36-2)27(16)38-21/h4-14,24,34H,3H2,1-2H3
InChIKeyQQFQAIWAFVLUPR-UHFFFAOYSA-N
MW605.47 g/mol
LogP7.00
Rot. Bonds7

About 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4864526) has the molecular formula C29H21BrN2O6S and a molecular weight of 605.47 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID4864526
Molecular FormulaC29H21BrN2O6S
Molecular Weight605.47 g/mol
Exact Mass604.03
IUPAC Name2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3cccc(Br)c3)sc2c1
InChIInChI=1S/C29H21BrN2O6S/c1-3-37-18-10-11-19-22(14-18)39-29(31-19)32-24(15-6-4-8-17(30)12-15)23(26(34)28(32)35)25(33)21-13-16-7-5-9-20(36-2)27(16)38-21/h4-14,24,34H,3H2,1-2H3
InChIKeyQQFQAIWAFVLUPR-UHFFFAOYSA-N
XLogP7.00
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.47
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4864493
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
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864571
2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4864662
2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4864506
2-(3,4-dichlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4866189
2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3729214
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 4864500
3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3328609
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864608
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3423069

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3cccc(Br)c3)sc2c1.
What is the InChIKey of 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is QQFQAIWAFVLUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2O6S/c1-3-37-18-10-11-19-22(14-18)39-29(31-19)32-24(15-6-4-8-17(30)12-15)23(26(34)28(32)35)25(33)21-13-16-7-5-9-20(36-2)27(16)38-21/h4-14,24,34H,3H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 605.47 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).