N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C22H15ClFN3O3S — CID 57406503

IUPACN-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(Nc3ccc(OCc4ccc(F)cc4)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H15ClFN3O3S/c23-19-11-17(7-10-21(19)30-12-14-1-5-16(24)6-2-14)25-22-26-20(13-31-22)15-3-8-18(9-4-15)27(28)29/h1-11,13H,12H2,(H,25,26)
InChIKeySIHGAYVGIPLSLX-UHFFFAOYSA-N
MW455.90 g/mol
LogP6.83
Rot. Bonds7

About N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 57406503) has the molecular formula C22H15ClFN3O3S and a molecular weight of 455.90 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID57406503
Molecular FormulaC22H15ClFN3O3S
Molecular Weight455.90 g/mol
Exact Mass455.05
IUPAC NameN-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(Nc3ccc(OCc4ccc(F)cc4)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H15ClFN3O3S/c23-19-11-17(7-10-21(19)30-12-14-1-5-16(24)6-2-14)25-22-26-20(13-31-22)15-3-8-18(9-4-15)27(28)29/h1-11,13H,12H2,(H,25,26)
InChIKeySIHGAYVGIPLSLX-UHFFFAOYSA-N
XLogP6.83
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 56.83
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

4-(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
CID 2254772
4-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 4149421
4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine Hydrobromide
CID 2058278
N-(3-chloro-4-(4-chlorophenoxy)phenyl)-4-phenylthiazol-2-amine
CID 44561286
4-(4-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
CID 2255488
4-[4-({4-Nitrobenzyl}oxy)phenyl]-2-(4-methoxyanilino)-1,3-thiazole
CID 1717932
4-(4-Chlorophenyl)-N-(4-ethoxyphenyl)thiazol-2-amine
CID 683848
N-[4-(4-nitrophenoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 129864980
4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine Hydrobromide
CID 2255625
Cambridge id 5654455
CID 2858588
Cambridge id 5659146
CID 2859013
Cambridge id 5661925
CID 2859272

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 57406503) is N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(-c2csc(Nc3ccc(OCc4ccc(F)cc4)c(Cl)c3)n2)cc1.
What is the InChIKey of N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is SIHGAYVGIPLSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O3S/c23-19-11-17(7-10-21(19)30-12-14-1-5-16(24)6-2-14)25-22-26-20(13-31-22)15-3-8-18(9-4-15)27(28)29/h1-11,13H,12H2,(H,25,26).
What are the key properties of N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 455.90 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 57406503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).