2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol

C18H17N3O3S — CID 5205658

IUPAC2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol
SMILESCc1cs/c(=N\c2ccccc2)n1CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3S/c1-13-12-25-18(19-15-5-3-2-4-6-15)20(13)11-17(22)14-7-9-16(10-8-14)21(23)24/h2-10,12,17,22H,11H2,1H3/b19-18-
InChIKeyHRUVCIFYTWUDAJ-HNENSFHCSA-N
MW355.42 g/mol
LogP3.73
Rot. Bonds5

About 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol

2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol (PubChem CID 5205658) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol
PubChem CID5205658
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol
SMILESCc1cs/c(=N\c2ccccc2)n1CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3S/c1-13-12-25-18(19-15-5-3-2-4-6-15)20(13)11-17(22)14-7-9-16(10-8-14)21(23)24/h2-10,12,17,22H,11H2,1H3/b19-18-
InChIKeyHRUVCIFYTWUDAJ-HNENSFHCSA-N
XLogP3.73
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol (CID 5205658) is 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol is Cc1cs/c(=N\c2ccccc2)n1CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol?
The InChIKey is HRUVCIFYTWUDAJ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-13-12-25-18(19-15-5-3-2-4-6-15)20(13)11-17(22)14-7-9-16(10-8-14)21(23)24/h2-10,12,17,22H,11H2,1H3/b19-18-.
What are the key properties of 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol?
2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol has a molecular weight of 355.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 5205658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).