N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine

C16H15N3O2S — CID 3778243

IUPACN-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1ccccc1NC1=NCC(c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C16H15N3O2S/c1-11-4-2-3-5-14(11)18-16-17-10-15(22-16)12-6-8-13(9-7-12)19(20)21/h2-9,15H,10H2,1H3,(H,17,18)
InChIKeyUZULWBMACAOYNU-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.16
Rot. Bonds3

About N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine

N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 3778243) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID3778243
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1ccccc1NC1=NCC(c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C16H15N3O2S/c1-11-4-2-3-5-14(11)18-16-17-10-15(22-16)12-6-8-13(9-7-12)19(20)21/h2-9,15H,10H2,1H3,(H,17,18)
InChIKeyUZULWBMACAOYNU-UHFFFAOYSA-N
XLogP4.16
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.16
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 N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 3778243) is N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine is Cc1ccccc1NC1=NCC(c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is UZULWBMACAOYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11-4-2-3-5-14(11)18-16-17-10-15(22-16)12-6-8-13(9-7-12)19(20)21/h2-9,15H,10H2,1H3,(H,17,18).
What are the key properties of N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine?
N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 313.38 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 3778243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).