6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine

C17H10FN5O2S — CID 108775964

IUPAC6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccc(Nc3nc4ccc(F)cc4s3)nn2)c1
InChIInChI=1S/C17H10FN5O2S/c18-11-4-5-14-15(9-11)26-17(19-14)20-16-7-6-13(21-22-16)10-2-1-3-12(8-10)23(24)25/h1-9H,(H,19,20,22)
InChIKeyQESKHZXZEUVDHE-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.54
Rot. Bonds4

About 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine

6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 108775964) has the molecular formula C17H10FN5O2S and a molecular weight of 367.37 g/mol. Its IUPAC name is 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
PubChem CID108775964
Molecular FormulaC17H10FN5O2S
Molecular Weight367.37 g/mol
Exact Mass367.05
IUPAC Name6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccc(Nc3nc4ccc(F)cc4s3)nn2)c1
InChIInChI=1S/C17H10FN5O2S/c18-11-4-5-14-15(9-11)26-17(19-14)20-16-7-6-13(21-22-16)10-2-1-3-12(8-10)23(24)25/h1-9H,(H,19,20,22)
InChIKeyQESKHZXZEUVDHE-UHFFFAOYSA-N
XLogP4.54
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.54
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

6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
CID 108776638
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
CID 117071543
[2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-phenylmethanone
CID 108771500
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone
CID 123890534
ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776058
N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
CID 108776007
2,6-bis(3-fluorophenyl)-4-nitropyridine
CID 46313659
N-(2,6-dimethylphenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79143552

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine (CID 108775964) is 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine is O=[N+]([O-])c1cccc(-c2ccc(Nc3nc4ccc(F)cc4s3)nn2)c1.
What is the InChIKey of 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine?
The InChIKey is QESKHZXZEUVDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN5O2S/c18-11-4-5-14-15(9-11)26-17(19-14)20-16-7-6-13(21-22-16)10-2-1-3-12(8-10)23(24)25/h1-9H,(H,19,20,22).
What are the key properties of 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine?
6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 367.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108775964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).