(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

C27H24N2O7S — CID 40994571

IUPAC(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C27H24N2O7S/c1-13-9-14(2)21-19(10-13)37-27(28-21)29-22(15-11-17(33-3)25(35-5)18(12-15)34-4)20(24(31)26(29)32)23(30)16-7-6-8-36-16/h6-12,22,31H,1-5H3/t22-/m1/s1
InChIKeyNKVABEBMAXXKPF-JOCHJYFZSA-N
MW520.56 g/mol
LogP5.31
Rot. Bonds7

About (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 40994571) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
PubChem CID40994571
Molecular FormulaC27H24N2O7S
Molecular Weight520.56 g/mol
Exact Mass520.13
IUPAC Name(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C27H24N2O7S/c1-13-9-14(2)21-19(10-13)37-27(28-21)29-22(15-11-17(33-3)25(35-5)18(12-15)34-4)20(24(31)26(29)32)23(30)16-7-6-8-36-16/h6-12,22,31H,1-5H3/t22-/m1/s1
InChIKeyNKVABEBMAXXKPF-JOCHJYFZSA-N
XLogP5.31
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one with MolForge

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Related Compounds

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4610182
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one;oxalic acid
CID 24792441
(2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6995103
(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 992936
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4864696
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3550577
(2S)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1033654
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 18814900
methyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5190557
1-benzyl-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3152749
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864724

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 40994571) is (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc(OC)c1OC.
What is the InChIKey of (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is NKVABEBMAXXKPF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24N2O7S/c1-13-9-14(2)21-19(10-13)37-27(28-21)29-22(15-11-17(33-3)25(35-5)18(12-15)34-4)20(24(31)26(29)32)23(30)16-7-6-8-36-16/h6-12,22,31H,1-5H3/t22-/m1/s1.
What are the key properties of (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 520.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 40994571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).