2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide

C21H14FN3O4S — CID 151332442

IUPAC2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc2nc(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4F)cc3)sc2c1
InChIInChI=1S/C21H14FN3O4S/c1-29-14-9-10-16-18(11-14)30-21(24-16)12-5-7-13(8-6-12)23-20(26)15-3-2-4-17(19(15)22)25(27)28/h2-11H,1H3,(H,23,26)
InChIKeyOISVVCFFHYNODI-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.27
Rot. Bonds5

About 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide

2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide (PubChem CID 151332442) has the molecular formula C21H14FN3O4S and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
PubChem CID151332442
Molecular FormulaC21H14FN3O4S
Molecular Weight423.43 g/mol
Exact Mass423.07
IUPAC Name2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc2nc(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4F)cc3)sc2c1
InChIInChI=1S/C21H14FN3O4S/c1-29-14-9-10-16-18(11-14)30-21(24-16)12-5-7-13(8-6-12)23-20(26)15-3-2-4-17(19(15)22)25(27)28/h2-11H,1H3,(H,23,26)
InChIKeyOISVVCFFHYNODI-UHFFFAOYSA-N
XLogP5.27
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
CID 87322286
4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
CID 67313299
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 67311851
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide
CID 4643852
2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide
CID 88927311
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4514238
N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide
CID 58342104
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide (CID 151332442) is 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide is COc1ccc2nc(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4F)cc3)sc2c1.
What is the InChIKey of 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide?
The InChIKey is OISVVCFFHYNODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4S/c1-29-14-9-10-16-18(11-14)30-21(24-16)12-5-7-13(8-6-12)23-20(26)15-3-2-4-17(19(15)22)25(27)28/h2-11H,1H3,(H,23,26).
What are the key properties of 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide?
2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide has a molecular weight of 423.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 151332442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).