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

C14H17N3O3S — CID 62543721

IUPAC2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C14H17N3O3S/c1-10-14(11-4-3-5-12(8-11)17(18)19)16-13(21-10)9-15-6-7-20-2/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyKZFIFUDIDZKLFA-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.76
Rot. Bonds7

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

2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 62543721) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID62543721
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C14H17N3O3S/c1-10-14(11-4-3-5-12(8-11)17(18)19)16-13(21-10)9-15-6-7-20-2/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyKZFIFUDIDZKLFA-UHFFFAOYSA-N
XLogP2.76
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 62543721) is 2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine is COCCNCc1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1.
What is the InChIKey of 2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is KZFIFUDIDZKLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10-14(11-4-3-5-12(8-11)17(18)19)16-13(21-10)9-15-6-7-20-2/h3-5,8,15H,6-7,9H2,1-2H3.
What are the key properties of 2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 307.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 62543721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).