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

C19H13N3O5S — CID 7478389

IUPAC(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H13N3O5S/c1-10(23)15-16(11-5-4-6-12(9-11)22(26)27)21(18(25)17(15)24)19-20-13-7-2-3-8-14(13)28-19/h2-9,16,24H,1H3/t16-/m0/s1
InChIKeyJTCKYSYEJBNINA-INIZCTEOSA-N
MW395.40 g/mol
LogP3.69
Rot. Bonds4

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

(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 7478389) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID7478389
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Name(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H13N3O5S/c1-10(23)15-16(11-5-4-6-12(9-11)22(26)27)21(18(25)17(15)24)19-20-13-7-2-3-8-14(13)28-19/h2-9,16,24H,1H3/t16-/m0/s1
InChIKeyJTCKYSYEJBNINA-INIZCTEOSA-N
XLogP3.69
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 1114275
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696945
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3734046
(1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42065977
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1112253
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1114284
(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 790624
(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1037729
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
CID 58285998
1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 58286251
1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108608646
3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 43859765

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 7478389) is (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is JTCKYSYEJBNINA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13N3O5S/c1-10(23)15-16(11-5-4-6-12(9-11)22(26)27)21(18(25)17(15)24)19-20-13-7-2-3-8-14(13)28-19/h2-9,16,24H,1H3/t16-/m0/s1.
What are the key properties of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 395.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7478389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).