(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

C19H13FN2O3S — CID 1114284

IUPAC(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccccc1F
InChIInChI=1S/C19H13FN2O3S/c1-10(23)15-16(11-6-2-3-7-12(11)20)22(18(25)17(15)24)19-21-13-8-4-5-9-14(13)26-19/h2-9,16,24H,1H3/t16-/m1/s1
InChIKeyFIDNKRFYVNCMDJ-MRXNPFEDSA-N
MW368.39 g/mol
LogP3.92
Rot. Bonds3

About (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1114284) has the molecular formula C19H13FN2O3S and a molecular weight of 368.39 g/mol. Its IUPAC name is (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID1114284
Molecular FormulaC19H13FN2O3S
Molecular Weight368.39 g/mol
Exact Mass368.06
IUPAC Name(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccccc1F
InChIInChI=1S/C19H13FN2O3S/c1-10(23)15-16(11-6-2-3-7-12(11)20)22(18(25)17(15)24)19-21-13-8-4-5-9-14(13)26-19/h2-9,16,24H,1H3/t16-/m1/s1
InChIKeyFIDNKRFYVNCMDJ-MRXNPFEDSA-N
XLogP3.92
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 1114284) is (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccccc1F.
What is the InChIKey of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is FIDNKRFYVNCMDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H13FN2O3S/c1-10(23)15-16(11-6-2-3-7-12(11)20)22(18(25)17(15)24)19-21-13-8-4-5-9-14(13)26-19/h2-9,16,24H,1H3/t16-/m1/s1.
What are the key properties of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 368.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1114284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).