[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C19H14FN3O6S — CID 2684764

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14FN3O6S/c20-12-6-5-11(9-14(12)23(27)28)21-16(24)10-29-18(26)19-8-7-17(25)22(19)13-3-1-2-4-15(13)30-19/h1-6,9H,7-8,10H2,(H,21,24)/t19-/m1/s1
InChIKeyNBQYWHIGCFNRKP-LJQANCHMSA-N
MW431.40 g/mol
LogP2.84
Rot. Bonds5

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2684764) has the molecular formula C19H14FN3O6S and a molecular weight of 431.40 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID2684764
Molecular FormulaC19H14FN3O6S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14FN3O6S/c20-12-6-5-11(9-14(12)23(27)28)21-16(24)10-29-18(26)19-8-7-17(25)22(19)13-3-1-2-4-15(13)30-19/h1-6,9H,7-8,10H2,(H,21,24)/t19-/m1/s1
InChIKeyNBQYWHIGCFNRKP-LJQANCHMSA-N
XLogP2.84
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2684764) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is NBQYWHIGCFNRKP-LJQANCHMSA-N. The full InChI is InChI=1S/C19H14FN3O6S/c20-12-6-5-11(9-14(12)23(27)28)21-16(24)10-29-18(26)19-8-7-17(25)22(19)13-3-1-2-4-15(13)30-19/h1-6,9H,7-8,10H2,(H,21,24)/t19-/m1/s1.
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 431.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2684764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).