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

C24H17N3O6S — CID 6995103

IUPAC(2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C24H17N3O6S/c1-12-10-13(2)19-17(11-12)34-24(25-19)26-20(14-5-7-15(8-6-14)27(31)32)18(22(29)23(26)30)21(28)16-4-3-9-33-16/h3-11,20,29H,1-2H3/t20-/m0/s1
InChIKeyIFOVDBTUQBZZSQ-FQEVSTJZSA-N
MW475.48 g/mol
LogP5.20
Rot. Bonds5

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

(2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 6995103) has the molecular formula C24H17N3O6S and a molecular weight of 475.48 g/mol. Its IUPAC name is (2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
PubChem CID6995103
Molecular FormulaC24H17N3O6S
Molecular Weight475.48 g/mol
Exact Mass475.08
IUPAC Name(2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C24H17N3O6S/c1-12-10-13(2)19-17(11-12)34-24(25-19)26-20(14-5-7-15(8-6-14)27(31)32)18(22(29)23(26)30)21(28)16-4-3-9-33-16/h3-11,20,29H,1-2H3/t20-/m0/s1
InChIKeyIFOVDBTUQBZZSQ-FQEVSTJZSA-N
XLogP5.20
TPSA126.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one;oxalic acid
CID 24792441
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4610182
(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
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696996
(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
3-(furan-2-carbonyl)-4-hydroxy-1-methyl-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 75793813
3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3337625
3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3338609
2-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734919
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108709265
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98375413

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (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) is (2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of (2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is IFOVDBTUQBZZSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H17N3O6S/c1-12-10-13(2)19-17(11-12)34-24(25-19)26-20(14-5-7-15(8-6-14)27(31)32)18(22(29)23(26)30)21(28)16-4-3-9-33-16/h3-11,20,29H,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
(2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 475.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6995103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).