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

C34H30N2O7S — CID 3427719

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1
InChIInChI=1S/C34H30N2O7S/c1-4-40-23-13-14-24-28(18-23)44-34(35-24)36-30(29(32(38)33(36)39)31(37)26-15-11-20(3)43-26)22-12-16-25(27(17-22)41-5-2)42-19-21-9-7-6-8-10-21/h6-18,30,38H,4-5,19H2,1-3H3
InChIKeyJAMNPORKBXHVNF-UHFFFAOYSA-N
MW610.69 g/mol
LogP7.36
Rot. Bonds11

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3427719) has the molecular formula C34H30N2O7S and a molecular weight of 610.69 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3427719
Molecular FormulaC34H30N2O7S
Molecular Weight610.69 g/mol
Exact Mass610.18
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1
InChIInChI=1S/C34H30N2O7S/c1-4-40-23-13-14-24-28(18-23)44-34(35-24)36-30(29(32(38)33(36)39)31(37)26-15-11-20(3)43-26)22-12-16-25(27(17-22)41-5-2)42-19-21-9-7-6-8-10-21/h6-18,30,38H,4-5,19H2,1-3H3
InChIKeyJAMNPORKBXHVNF-UHFFFAOYSA-N
XLogP7.36
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 57.36
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
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
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-(3,4-diethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394443
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 3427518
2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427279
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 3470381
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-iodophenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3424053
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
2-(4-butoxy-3-ethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3400528
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 3424055
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6168858

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is JAMNPORKBXHVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O7S/c1-4-40-23-13-14-24-28(18-23)44-34(35-24)36-30(29(32(38)33(36)39)31(37)26-15-11-20(3)43-26)22-12-16-25(27(17-22)41-5-2)42-19-21-9-7-6-8-10-21/h6-18,30,38H,4-5,19H2,1-3H3.
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 610.69 g/mol, XLogP of 7.36, 11 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)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3427719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).