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

C24H17BrN2O4S2 — CID 3729214

IUPAC2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3cccc(Br)c3)sc2c1
InChIInChI=1S/C24H17BrN2O4S2/c1-2-31-15-8-9-16-18(12-15)33-24(26-16)27-20(13-5-3-6-14(25)11-13)19(22(29)23(27)30)21(28)17-7-4-10-32-17/h3-12,20,29H,2H2,1H3
InChIKeyDEFDJCIFVMCDMV-UHFFFAOYSA-N
MW541.45 g/mol
LogP6.30
Rot. Bonds6

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

2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3729214) has the molecular formula C24H17BrN2O4S2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3729214
Molecular FormulaC24H17BrN2O4S2
Molecular Weight541.45 g/mol
Exact Mass539.98
IUPAC Name2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3cccc(Br)c3)sc2c1
InChIInChI=1S/C24H17BrN2O4S2/c1-2-31-15-8-9-16-18(12-15)33-24(26-16)27-20(13-5-3-6-14(25)11-13)19(22(29)23(27)30)21(28)17-7-4-10-32-17/h3-12,20,29H,2H2,1H3
InChIKeyDEFDJCIFVMCDMV-UHFFFAOYSA-N
XLogP6.30
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4268646
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
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3422562
(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
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3375379
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3734046
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 4734708
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696856
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-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3729214) is 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-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-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3cccc(Br)c3)sc2c1.
What is the InChIKey of 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is DEFDJCIFVMCDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O4S2/c1-2-31-15-8-9-16-18(12-15)33-24(26-16)27-20(13-5-3-6-14(25)11-13)19(22(29)23(27)30)21(28)17-7-4-10-32-17/h3-12,20,29H,2H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 541.45 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3729214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).