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

C32H26N2O6S2 — CID 3422562

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1
InChIInChI=1S/C32H26N2O6S2/c1-3-39-21-12-13-22-26(17-21)42-32(33-22)34-28(27(30(36)31(34)37)29(35)25-10-7-15-41-25)20-11-14-23(24(16-20)38-2)40-18-19-8-5-4-6-9-19/h4-17,28,36H,3,18H2,1-2H3
InChIKeyZNGUILZUNKMMJB-UHFFFAOYSA-N
MW598.70 g/mol
LogP7.13
Rot. Bonds10

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3422562) has the molecular formula C32H26N2O6S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3422562
Molecular FormulaC32H26N2O6S2
Molecular Weight598.70 g/mol
Exact Mass598.12
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1
InChIInChI=1S/C32H26N2O6S2/c1-3-39-21-12-13-22-26(17-21)42-32(33-22)34-28(27(30(36)31(34)37)29(35)25-10-7-15-41-25)20-11-14-23(24(16-20)38-2)40-18-19-8-5-4-6-9-19/h4-17,28,36H,3,18H2,1-2H3
InChIKeyZNGUILZUNKMMJB-UHFFFAOYSA-N
XLogP7.13
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3424049
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427719
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3413927
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-(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
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 18813541
2-(3,4-diethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394443
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-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3423069
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6168858
2-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700482

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is ZNGUILZUNKMMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O6S2/c1-3-39-21-12-13-22-26(17-21)42-32(33-22)34-28(27(30(36)31(34)37)29(35)25-10-7-15-41-25)20-11-14-23(24(16-20)38-2)40-18-19-8-5-4-6-9-19/h4-17,28,36H,3,18H2,1-2H3.
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 598.70 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3422562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).