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

C14H16FN3O3S — CID 133361046

IUPAC4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline
SMILESCOc1cc(NCCCc2nc(C)cs2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H16FN3O3S/c1-9-8-22-14(17-9)4-3-5-16-11-7-13(21-2)10(15)6-12(11)18(19)20/h6-8,16H,3-5H2,1-2H3
InChIKeyPKYOXQCYLWRMJX-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.55
Rot. Bonds7

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

4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline (PubChem CID 133361046) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline
PubChem CID133361046
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline
SMILESCOc1cc(NCCCc2nc(C)cs2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H16FN3O3S/c1-9-8-22-14(17-9)4-3-5-16-11-7-13(21-2)10(15)6-12(11)18(19)20/h6-8,16H,3-5H2,1-2H3
InChIKeyPKYOXQCYLWRMJX-UHFFFAOYSA-N
XLogP3.55
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4791609
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline
CID 71857360
4-fluoro-5-methoxy-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 75379527
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline
CID 75391179
(2E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(4-methoxy-2-nitrophenyl)amino]prop-2-enenitrile
CID 5778364
2-Nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline
CID 163424951
2-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3270080
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 28780955
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethoxy)aniline
CID 28781173
4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28781221
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline
CID 43111010
3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43380442

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline (CID 133361046) is 4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline is COc1cc(NCCCc2nc(C)cs2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline?
The InChIKey is PKYOXQCYLWRMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-9-8-22-14(17-9)4-3-5-16-11-7-13(21-2)10(15)6-12(11)18(19)20/h6-8,16H,3-5H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline?
4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline has a molecular weight of 325.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 133361046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).