2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline

C18H17N3O3S — CID 133331294

IUPAC2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCOCc1cc([N+](=O)[O-])ccc1NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C18H17N3O3S/c1-24-11-14-9-16(21(22)23)7-8-17(14)19-10-15-12-25-18(20-15)13-5-3-2-4-6-13/h2-9,12,19H,10-11H2,1H3
InChIKeyDKSDHVAPQWRJKC-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.48
Rot. Bonds7

About 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline

2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 133331294) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID133331294
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCOCc1cc([N+](=O)[O-])ccc1NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C18H17N3O3S/c1-24-11-14-9-16(21(22)23)7-8-17(14)19-10-15-12-25-18(20-15)13-5-3-2-4-6-13/h2-9,12,19H,10-11H2,1H3
InChIKeyDKSDHVAPQWRJKC-UHFFFAOYSA-N
XLogP4.48
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.48
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-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
CID 133340690
4-(methoxymethyl)-2-(4-nitrophenyl)-1,3-thiazole
CID 107511770
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
4-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
N-[2-(methoxymethyl)-4-nitrophenyl]benzenesulfonamide
CID 122158378
3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331364
N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline
CID 66836115
3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol
CID 111469051
2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
CID 133375365
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline (CID 133331294) is 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline is COCc1cc([N+](=O)[O-])ccc1NCc1csc(-c2ccccc2)n1.
What is the InChIKey of 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is DKSDHVAPQWRJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-11-14-9-16(21(22)23)7-8-17(14)19-10-15-12-25-18(20-15)13-5-3-2-4-6-13/h2-9,12,19H,10-11H2,1H3.
What are the key properties of 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 355.42 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 133331294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).