5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine

C10H9N3O2S — CID 18323043

IUPAC5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1sc(N)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O2S/c1-6-9(12-10(11)16-6)7-3-2-4-8(5-7)13(14)15/h2-5H,1H3,(H2,11,12)
InChIKeyUCQJNHUDJFAASX-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.61
Rot. Bonds2

About 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine

5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 18323043) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID18323043
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1sc(N)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O2S/c1-6-9(12-10(11)16-6)7-3-2-4-8(5-7)13(14)15/h2-5H,1H3,(H2,11,12)
InChIKeyUCQJNHUDJFAASX-UHFFFAOYSA-N
XLogP2.61
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine (CID 18323043) is 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine is Cc1sc(N)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is UCQJNHUDJFAASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-6-9(12-10(11)16-6)7-3-2-4-8(5-7)13(14)15/h2-5H,1H3,(H2,11,12).
What are the key properties of 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 235.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 18323043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).