4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine

C10H9N3O3S — CID 738793

IUPAC4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O3S/c1-16-9-3-2-6(4-8(9)13(14)15)7-5-17-10(11)12-7/h2-5H,1H3,(H2,11,12)
InChIKeyNEWCDELJIAHCGN-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.31
Rot. Bonds3

About 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine

4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 738793) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID738793
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O3S/c1-16-9-3-2-6(4-8(9)13(14)15)7-5-17-10(11)12-7/h2-5H,1H3,(H2,11,12)
InChIKeyNEWCDELJIAHCGN-UHFFFAOYSA-N
XLogP2.31
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine (CID 738793) is 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine is COc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is NEWCDELJIAHCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-16-9-3-2-6(4-8(9)13(14)15)7-5-17-10(11)12-7/h2-5H,1H3,(H2,11,12).
What are the key properties of 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 251.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 738793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).