4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene

C21H18FN3O3S — CID 159427433

IUPAC4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene
SMILESCc1cc(N)ccc1Oc1cccc2sncc12.Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H12N2OS.C7H6FNO2/c1-9-7-10(15)5-6-12(9)17-13-3-2-4-14-11(13)8-16-18-14;1-5-4-6(9(10)11)2-3-7(5)8/h2-8H,15H2,1H3;2-4H,1H3
InChIKeyLQNTYVMCKZCMQC-UHFFFAOYSA-N
MW411.46 g/mol
LogP6.02
Rot. Bonds3

About 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene

4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene (PubChem CID 159427433) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene
PubChem CID159427433
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene
SMILESCc1cc(N)ccc1Oc1cccc2sncc12.Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H12N2OS.C7H6FNO2/c1-9-7-10(15)5-6-12(9)17-13-3-2-4-14-11(13)8-16-18-14;1-5-4-6(9(10)11)2-3-7(5)8/h2-8H,15H2,1H3;2-4H,1H3
InChIKeyLQNTYVMCKZCMQC-UHFFFAOYSA-N
XLogP6.02
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene?
The IUPAC name of 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene (CID 159427433) is 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene.
What is the SMILES notation for 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene?
The canonical SMILES for 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene is Cc1cc(N)ccc1Oc1cccc2sncc12.Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene?
The InChIKey is LQNTYVMCKZCMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS.C7H6FNO2/c1-9-7-10(15)5-6-12(9)17-13-3-2-4-14-11(13)8-16-18-14;1-5-4-6(9(10)11)2-3-7(5)8/h2-8H,15H2,1H3;2-4H,1H3.
What are the key properties of 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene?
4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene has a molecular weight of 411.46 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene is sourced from PubChem (CID 159427433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).