4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid

C25H15N3O10S2 — CID 123903565

IUPAC4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C25H15N3O10S2/c29-21(17-2-1-11-38-17)19-20(13-3-5-14(6-4-13)24(32)33)27(23(31)22(19)30)25-26-12-18(39-25)40(36,37)16-9-7-15(8-10-16)28(34)35/h1-12,19-20H,(H,32,33)
InChIKeyXJEQBSXUZZTSBZ-UHFFFAOYSA-N
MW581.54 g/mol
LogP3.33
Rot. Bonds8

About 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid

4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid (PubChem CID 123903565) has the molecular formula C25H15N3O10S2 and a molecular weight of 581.54 g/mol. Its IUPAC name is 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid
PubChem CID123903565
Molecular FormulaC25H15N3O10S2
Molecular Weight581.54 g/mol
Exact Mass581.02
IUPAC Name4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C25H15N3O10S2/c29-21(17-2-1-11-38-17)19-20(13-3-5-14(6-4-13)24(32)33)27(23(31)22(19)30)25-26-12-18(39-25)40(36,37)16-9-7-15(8-10-16)28(34)35/h1-12,19-20H,(H,32,33)
InChIKeyXJEQBSXUZZTSBZ-UHFFFAOYSA-N
XLogP3.33
TPSA195.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid (CID 123903565) is 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid is O=C(O)c1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid?
The InChIKey is XJEQBSXUZZTSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O10S2/c29-21(17-2-1-11-38-17)19-20(13-3-5-14(6-4-13)24(32)33)27(23(31)22(19)30)25-26-12-18(39-25)40(36,37)16-9-7-15(8-10-16)28(34)35/h1-12,19-20H,(H,32,33).
What are the key properties of 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid?
4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid has a molecular weight of 581.54 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 123903565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).