4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine

C12H13N3O3S — CID 2902942

IUPAC4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3S/c1-2-5-18-11-4-3-8(6-10(11)15(16)17)9-7-19-12(13)14-9/h3-4,6-7H,2,5H2,1H3,(H2,13,14)
InChIKeyHYXQWTHANXPQHU-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.09
Rot. Bonds5

About 4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine

4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 2902942) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine
PubChem CID2902942
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3S/c1-2-5-18-11-4-3-8(6-10(11)15(16)17)9-7-19-12(13)14-9/h3-4,6-7H,2,5H2,1H3,(H2,13,14)
InChIKeyHYXQWTHANXPQHU-UHFFFAOYSA-N
XLogP3.09
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.09
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-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine (CID 2902942) is 4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine is CCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is HYXQWTHANXPQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-5-18-11-4-3-8(6-10(11)15(16)17)9-7-19-12(13)14-9/h3-4,6-7H,2,5H2,1H3,(H2,13,14).
What are the key properties of 4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine?
4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 279.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-4-propoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2902942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).