N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C17H12FN3O4S — CID 16573795

IUPACN-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)Sc3ccccc3N12
InChIInChI=1S/C17H12FN3O4S/c18-11-6-5-10(9-13(11)21(24)25)19-16(23)17-8-7-15(22)20(17)12-3-1-2-4-14(12)26-17/h1-6,9H,7-8H2,(H,19,23)
InChIKeyTUCWHNQOBSMZSJ-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.30
Rot. Bonds3

About N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 16573795) has the molecular formula C17H12FN3O4S and a molecular weight of 373.37 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID16573795
Molecular FormulaC17H12FN3O4S
Molecular Weight373.37 g/mol
Exact Mass373.05
IUPAC NameN-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)Sc3ccccc3N12
InChIInChI=1S/C17H12FN3O4S/c18-11-6-5-10(9-13(11)21(24)25)19-16(23)17-8-7-15(22)20(17)12-3-1-2-4-14(12)26-17/h1-6,9H,7-8H2,(H,19,23)
InChIKeyTUCWHNQOBSMZSJ-UHFFFAOYSA-N
XLogP3.30
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 5191667
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55456793
N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55497394
N-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42954977
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573752
(3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 51573787
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17476378
N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55675350
1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584373
(3aS)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 97185944
7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid
CID 120524064
(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 51535561

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 16573795) is N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is O=C1CCC2(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)Sc3ccccc3N12.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is TUCWHNQOBSMZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4S/c18-11-6-5-10(9-13(11)21(24)25)19-16(23)17-8-7-15(22)20(17)12-3-1-2-4-14(12)26-17/h1-6,9H,7-8H2,(H,19,23).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 373.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 16573795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).