N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C27H24N4O2S — CID 23850205

IUPACN-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2CCc2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C27H24N4O2S/c1-18-7-10-22(15-19(18)2)29-27-30(14-13-21-16-28-25-6-4-3-5-24(21)25)26(17-34-27)20-8-11-23(12-9-20)31(32)33/h3-12,15-17,28H,13-14H2,1-2H3/b29-27-
InChIKeyOFNJDLLBFWNIOQ-OHYPFYFLSA-N
MW468.58 g/mol
LogP6.70
Rot. Bonds6

About N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine

N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23850205) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23850205
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC NameN-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2CCc2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C27H24N4O2S/c1-18-7-10-22(15-19(18)2)29-27-30(14-13-21-16-28-25-6-4-3-5-24(21)25)26(17-34-27)20-8-11-23(12-9-20)31(32)33/h3-12,15-17,28H,13-14H2,1-2H3/b29-27-
InChIKeyOFNJDLLBFWNIOQ-OHYPFYFLSA-N
XLogP6.70
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23850205) is N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2CCc2c[nH]c3ccccc23)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is OFNJDLLBFWNIOQ-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-18-7-10-22(15-19(18)2)29-27-30(14-13-21-16-28-25-6-4-3-5-24(21)25)26(17-34-27)20-8-11-23(12-9-20)31(32)33/h3-12,15-17,28H,13-14H2,1-2H3/b29-27-.
What are the key properties of N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 468.58 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23850205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).