N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline

C13H14FN3O3S — CID 133406273

IUPACN-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCc2nc(C)sc2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FN3O3S/c1-7-11(16-8(2)21-7)6-15-10-5-13(20-3)9(14)4-12(10)17(18)19/h4-5,15H,6H2,1-3H3
InChIKeyPVWDOHWJGQFEFU-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.43
Rot. Bonds5

About N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline

N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline (PubChem CID 133406273) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
PubChem CID133406273
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC NameN-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCc2nc(C)sc2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FN3O3S/c1-7-11(16-8(2)21-7)6-15-10-5-13(20-3)9(14)4-12(10)17(18)19/h4-5,15H,6H2,1-3H3
InChIKeyPVWDOHWJGQFEFU-UHFFFAOYSA-N
XLogP3.43
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.43
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-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406249
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133406230
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040
N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406251
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133373351
methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 82888402
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 83005494
4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline
CID 133374159

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The IUPAC name of N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline (CID 133406273) is N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The canonical SMILES for N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline is COc1cc(NCc2nc(C)sc2C)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The InChIKey is PVWDOHWJGQFEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-7-11(16-8(2)21-7)6-15-10-5-13(20-3)9(14)4-12(10)17(18)19/h4-5,15H,6H2,1-3H3.
What are the key properties of N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline?
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline has a molecular weight of 311.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline is sourced from PubChem (CID 133406273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).