N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine

C19H17N3O2S — CID 23731581

IUPACN-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C19H17N3O2S/c1-3-11-21-18(15-5-4-6-17(12-15)22(23)24)13-25-19(21)20-16-9-7-14(2)8-10-16/h3-10,12-13H,1,11H2,2H3/b20-19-
InChIKeyCMJQSQBZWHJGRN-VXPUYCOJSA-N
MW351.43 g/mol
LogP4.85
Rot. Bonds5

About N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine

N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23731581) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID23731581
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC NameN-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C19H17N3O2S/c1-3-11-21-18(15-5-4-6-17(12-15)22(23)24)13-25-19(21)20-16-9-7-14(2)8-10-16/h3-10,12-13H,1,11H2,2H3/b20-19-
InChIKeyCMJQSQBZWHJGRN-VXPUYCOJSA-N
XLogP4.85
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-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

Related Compounds

1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide
CID 21203642
1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 3321051
4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125396
4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 9498727
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide
CID 44724074
N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392914
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23995691
4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21176725
N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392938
4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23905664

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine (CID 23731581) is N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is CMJQSQBZWHJGRN-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-3-11-21-18(15-5-4-6-17(12-15)22(23)24)13-25-19(21)20-16-9-7-14(2)8-10-16/h3-10,12-13H,1,11H2,2H3/b20-19-.
What are the key properties of N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 351.43 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23731581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).