2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C22H12ClFN2O4S — CID 3845066

IUPAC2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1cccc(Cl)c1)c1ccco1
InChIInChI=1S/C22H12ClFN2O4S/c23-12-4-1-3-11(9-12)18-17(19(27)15-5-2-8-30-15)20(28)21(29)26(18)22-25-14-7-6-13(24)10-16(14)31-22/h1-10,18,28H
InChIKeyQDJLMTYHBATSHD-UHFFFAOYSA-N
MW454.87 g/mol
LogP5.46
Rot. Bonds4

About 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3845066) has the molecular formula C22H12ClFN2O4S and a molecular weight of 454.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID3845066
Molecular FormulaC22H12ClFN2O4S
Molecular Weight454.87 g/mol
Exact Mass454.02
IUPAC Name2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1cccc(Cl)c1)c1ccco1
InChIInChI=1S/C22H12ClFN2O4S/c23-12-4-1-3-11(9-12)18-17(19(27)15-5-2-8-30-15)20(28)21(29)26(18)22-25-14-7-6-13(24)10-16(14)31-22/h1-10,18,28H
InChIKeyQDJLMTYHBATSHD-UHFFFAOYSA-N
XLogP5.46
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.87
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 3845066) is 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1cccc(Cl)c1)c1ccco1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is QDJLMTYHBATSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClFN2O4S/c23-12-4-1-3-11(9-12)18-17(19(27)15-5-2-8-30-15)20(28)21(29)26(18)22-25-14-7-6-13(24)10-16(14)31-22/h1-10,18,28H.
What are the key properties of 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 454.87 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3845066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).