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

C13H15N3O3S — CID 60982910

IUPACN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline
SMILESCCc1ncc(CNc2ccc([N+](=O)[O-])cc2OC)s1
InChIInChI=1S/C13H15N3O3S/c1-3-13-15-8-10(20-13)7-14-11-5-4-9(16(17)18)6-12(11)19-2/h4-6,8,14H,3,7H2,1-2H3
InChIKeyCEPMLBYWNLEPKT-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.23
Rot. Bonds6

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

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline (PubChem CID 60982910) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline
PubChem CID60982910
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline
SMILESCCc1ncc(CNc2ccc([N+](=O)[O-])cc2OC)s1
InChIInChI=1S/C13H15N3O3S/c1-3-13-15-8-10(20-13)7-14-11-5-4-9(16(17)18)6-12(11)19-2/h4-6,8,14H,3,7H2,1-2H3
InChIKeyCEPMLBYWNLEPKT-UHFFFAOYSA-N
XLogP3.23
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.23
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-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-5-nitroaniline
CID 60983021
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
CID 63742291
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 133341186

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline (CID 60982910) is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline is CCc1ncc(CNc2ccc([N+](=O)[O-])cc2OC)s1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline?
The InChIKey is CEPMLBYWNLEPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-13-15-8-10(20-13)7-14-11-5-4-9(16(17)18)6-12(11)19-2/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline?
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline has a molecular weight of 293.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline is sourced from PubChem (CID 60982910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).