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

C33H28N2O7S — CID 3424049

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1
InChIInChI=1S/C33H28N2O7S/c1-4-40-22-12-13-23-27(17-22)43-33(34-23)35-29(28(31(37)32(35)38)30(36)25-14-10-19(2)42-25)21-11-15-24(26(16-21)39-3)41-18-20-8-6-5-7-9-20/h5-17,29,37H,4,18H2,1-3H3
InChIKeyAFRLKTXWYJXPRL-UHFFFAOYSA-N
MW596.66 g/mol
LogP6.97
Rot. Bonds10

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3424049) has the molecular formula C33H28N2O7S and a molecular weight of 596.66 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-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-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3424049
Molecular FormulaC33H28N2O7S
Molecular Weight596.66 g/mol
Exact Mass596.16
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1
InChIInChI=1S/C33H28N2O7S/c1-4-40-22-12-13-23-27(17-22)43-33(34-23)35-29(28(31(37)32(35)38)30(36)25-14-10-19(2)42-25)21-11-15-24(26(16-21)39-3)41-18-20-8-6-5-7-9-20/h5-17,29,37H,4,18H2,1-3H3
InChIKeyAFRLKTXWYJXPRL-UHFFFAOYSA-N
XLogP6.97
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729
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
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
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
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-(3,4-diethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394443
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 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-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-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3424049) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-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-(5-methylfuran-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-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)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-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is AFRLKTXWYJXPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O7S/c1-4-40-22-12-13-23-27(17-22)43-33(34-23)35-29(28(31(37)32(35)38)30(36)25-14-10-19(2)42-25)21-11-15-24(26(16-21)39-3)41-18-20-8-6-5-7-9-20/h5-17,29,37H,4,18H2,1-3H3.
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 596.66 g/mol, XLogP of 6.97, 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-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3424049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).