N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine

C15H12N4O2S — CID 44818289

IUPACN-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccncc3[N+](=O)[O-])cs2)c1
InChIInChI=1S/C15H12N4O2S/c1-10-3-2-4-11(7-10)17-15-18-13(9-22-15)12-5-6-16-8-14(12)19(20)21/h2-9H,1H3,(H,17,18)
InChIKeyOWDKGYBBWYLTRL-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.17
Rot. Bonds4

About N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine

N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine (PubChem CID 44818289) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine
PubChem CID44818289
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC NameN-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccncc3[N+](=O)[O-])cs2)c1
InChIInChI=1S/C15H12N4O2S/c1-10-3-2-4-11(7-10)17-15-18-13(9-22-15)12-5-6-16-8-14(12)19(20)21/h2-9H,1H3,(H,17,18)
InChIKeyOWDKGYBBWYLTRL-UHFFFAOYSA-N
XLogP4.17
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.17
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 N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine (CID 44818289) is N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine is Cc1cccc(Nc2nc(-c3ccncc3[N+](=O)[O-])cs2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine?
The InChIKey is OWDKGYBBWYLTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-10-3-2-4-11(7-10)17-15-18-13(9-22-15)12-5-6-16-8-14(12)19(20)21/h2-9H,1H3,(H,17,18).
What are the key properties of N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine?
N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine has a molecular weight of 312.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 44818289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).