4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one

C23H15N3O6S — CID 58285998

IUPAC4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2ccccc2)o1
InChIInChI=1S/C23H15N3O6S/c1-12-7-10-16(32-12)20(27)18-19(13-5-3-2-4-6-13)25(22(29)21(18)28)23-24-15-9-8-14(26(30)31)11-17(15)33-23/h2-11,19,28H,1H3
InChIKeyAXTGJRUUNJXRFI-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.89
Rot. Bonds5

About 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one (PubChem CID 58285998) has the molecular formula C23H15N3O6S and a molecular weight of 461.46 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
PubChem CID58285998
Molecular FormulaC23H15N3O6S
Molecular Weight461.46 g/mol
Exact Mass461.07
IUPAC Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2ccccc2)o1
InChIInChI=1S/C23H15N3O6S/c1-12-7-10-16(32-12)20(27)18-19(13-5-3-2-4-6-13)25(22(29)21(18)28)23-24-15-9-8-14(26(30)31)11-17(15)33-23/h2-11,19,28H,1H3
InChIKeyAXTGJRUUNJXRFI-UHFFFAOYSA-N
XLogP4.89
TPSA126.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.89
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

4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3470799
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-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 4711277
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729
2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3430793
2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 58285929
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-iodophenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3424053
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one
CID 58286156
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108724962
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 3424055
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 58285967

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one (CID 58285998) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2ccccc2)o1.
What is the InChIKey of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one?
The InChIKey is AXTGJRUUNJXRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O6S/c1-12-7-10-16(32-12)20(27)18-19(13-5-3-2-4-6-13)25(22(29)21(18)28)23-24-15-9-8-14(26(30)31)11-17(15)33-23/h2-11,19,28H,1H3.
What are the key properties of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one?
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one has a molecular weight of 461.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 58285998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).