2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole

C22H12FN5O4S — CID 118085020

IUPAC2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2cncn2-c2ccc(-c3nc4ccc(F)cc4s3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H12FN5O4S/c23-15-4-7-17-21(10-15)33-22(25-17)13-1-5-16(6-2-13)26-12-24-11-20(26)14-3-8-18(27(29)30)19(9-14)28(31)32/h1-12H
InChIKeyIEIPUURPCCDEHU-UHFFFAOYSA-N
MW461.43 g/mol
LogP5.77
Rot. Bonds5

About 2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole

2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole (PubChem CID 118085020) has the molecular formula C22H12FN5O4S and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole
PubChem CID118085020
Molecular FormulaC22H12FN5O4S
Molecular Weight461.43 g/mol
Exact Mass461.06
IUPAC Name2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2cncn2-c2ccc(-c3nc4ccc(F)cc4s3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H12FN5O4S/c23-15-4-7-17-21(10-15)33-22(25-17)13-1-5-16(6-2-13)26-12-24-11-20(26)14-3-8-18(27(29)30)19(9-14)28(31)32/h1-12H
InChIKeyIEIPUURPCCDEHU-UHFFFAOYSA-N
XLogP5.77
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole (CID 118085020) is 2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole is O=[N+]([O-])c1ccc(-c2cncn2-c2ccc(-c3nc4ccc(F)cc4s3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole?
The InChIKey is IEIPUURPCCDEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12FN5O4S/c23-15-4-7-17-21(10-15)33-22(25-17)13-1-5-16(6-2-13)26-12-24-11-20(26)14-3-8-18(27(29)30)19(9-14)28(31)32/h1-12H.
What are the key properties of 2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole?
2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole has a molecular weight of 461.43 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 118085020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).