N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline

C16H10ClF2N3O3S — CID 168581898

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2cnc(Cl)s2)cc(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C16H10ClF2N3O3S/c17-16-21-8-13(26-16)7-20-10-4-11(22(23)24)6-12(5-10)25-15-2-1-9(18)3-14(15)19/h1-6,8,20H,7H2
InChIKeyJNJCBNOFHLGXGB-UHFFFAOYSA-N
MW397.79 g/mol
LogP5.39
Rot. Bonds6

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline (PubChem CID 168581898) has the molecular formula C16H10ClF2N3O3S and a molecular weight of 397.79 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline
PubChem CID168581898
Molecular FormulaC16H10ClF2N3O3S
Molecular Weight397.79 g/mol
Exact Mass397.01
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2cnc(Cl)s2)cc(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C16H10ClF2N3O3S/c17-16-21-8-13(26-16)7-20-10-4-11(22(23)24)6-12(5-10)25-15-2-1-9(18)3-14(15)19/h1-6,8,20H,7H2
InChIKeyJNJCBNOFHLGXGB-UHFFFAOYSA-N
XLogP5.39
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.79
LogP ≤ 55.39
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-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
CID 168583294
2-chloro-5-[(2,4-difluorophenoxy)methyl]-1,3-thiazole
CID 79764988
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
3-(2-chlorophenoxy)-5-nitro-N-propylaniline
CID 80867354
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-5-fluoroaniline
CID 168581269
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate
CID 168568157
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
3-(3-fluorophenoxy)-5-nitro-N-propylaniline
CID 80865059

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline (CID 168581898) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline is O=[N+]([O-])c1cc(NCc2cnc(Cl)s2)cc(Oc2ccc(F)cc2F)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline?
The InChIKey is JNJCBNOFHLGXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N3O3S/c17-16-21-8-13(26-16)7-20-10-4-11(22(23)24)6-12(5-10)25-15-2-1-9(18)3-14(15)19/h1-6,8,20H,7H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline has a molecular weight of 397.79 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline is sourced from PubChem (CID 168581898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).