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

C27H24N2O6S — CID 3751729

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1
InChIInChI=1S/C27H24N2O6S/c1-4-33-17-9-7-16(8-10-17)23-22(24(30)20-13-6-15(3)35-20)25(31)26(32)29(23)27-28-19-12-11-18(34-5-2)14-21(19)36-27/h6-14,23,31H,4-5H2,1-3H3
InChIKeyFMCAHRZBVSLDDY-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.78
Rot. Bonds8

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3751729) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3751729
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1
InChIInChI=1S/C27H24N2O6S/c1-4-33-17-9-7-16(8-10-17)23-22(24(30)20-13-6-15(3)35-20)25(31)26(32)29(23)27-28-19-12-11-18(34-5-2)14-21(19)36-27/h6-14,23,31H,4-5H2,1-3H3
InChIKeyFMCAHRZBVSLDDY-UHFFFAOYSA-N
XLogP5.78
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-3-(5-methylfuran-2-carbonyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 3424055
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
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-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3470799
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 3470381
3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 4582812
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
2-(3,4-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3831782
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4734700
2-(3,4-diethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394443
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3751729) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is FMCAHRZBVSLDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-4-33-17-9-7-16(8-10-17)23-22(24(30)20-13-6-15(3)35-20)25(31)26(32)29(23)27-28-19-12-11-18(34-5-2)14-21(19)36-27/h6-14,23,31H,4-5H2,1-3H3.
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 504.56 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3751729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).