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

C24H18N2O9S — CID 24792441

IUPAC1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one;oxalic acid
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1.O=C(O)C(=O)O
InChIInChI=1S/C22H16N2O5S.C2H2O4/c1-11-9-12(2)17-15(10-11)30-22(23-17)24-18(13-5-3-7-28-13)16(20(26)21(24)27)19(25)14-6-4-8-29-14;3-1(4)2(5)6/h3-10,18,26H,1-2H3;(H,3,4)(H,5,6)
InChIKeyBFKHWWHNVKPKPG-UHFFFAOYSA-N
MW510.48 g/mol
LogP4.04
Rot. Bonds4

About 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

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 (PubChem CID 24792441) has the molecular formula C24H18N2O9S and a molecular weight of 510.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one;oxalic acid
PubChem CID24792441
Molecular FormulaC24H18N2O9S
Molecular Weight510.48 g/mol
Exact Mass510.07
IUPAC Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one;oxalic acid
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1.O=C(O)C(=O)O
InChIInChI=1S/C22H16N2O5S.C2H2O4/c1-11-9-12(2)17-15(10-11)30-22(23-17)24-18(13-5-3-7-28-13)16(20(26)21(24)27)19(25)14-6-4-8-29-14;3-1(4)2(5)6/h3-10,18,26H,1-2H3;(H,3,4)(H,5,6)
InChIKeyBFKHWWHNVKPKPG-UHFFFAOYSA-N
XLogP4.04
TPSA171.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1.O=C(O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is BFKHWWHNVKPKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S.C2H2O4/c1-11-9-12(2)17-15(10-11)30-22(23-17)24-18(13-5-3-7-28-13)16(20(26)21(24)27)19(25)14-6-4-8-29-14;3-1(4)2(5)6/h3-10,18,26H,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 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?
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 has a molecular weight of 510.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24792441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).