3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine

C17H15N3O2S — CID 175238635

IUPAC3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=c1\sccn1Cc1ccccc1
InChIInChI=1S/C17H15N3O2S/c1-13-11-15(20(21)22)7-8-16(13)18-17-19(9-10-23-17)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b18-17-
InChIKeyLQOROVIPSWDLQP-ZCXUNETKSA-N
MW325.39 g/mol
LogP4.05
Rot. Bonds4

About 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine

3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 175238635) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID175238635
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=c1\sccn1Cc1ccccc1
InChIInChI=1S/C17H15N3O2S/c1-13-11-15(20(21)22)7-8-16(13)18-17-19(9-10-23-17)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b18-17-
InChIKeyLQOROVIPSWDLQP-ZCXUNETKSA-N
XLogP4.05
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
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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Related Compounds

N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide
CID 24660448
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174433020
N-(3-benzyl-1,3-thiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 38272852
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one
CID 22951301
9-benzyl-3,6-dinitrocarbazole
CID 5059102
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide
CID 27676586
3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide
CID 126211479
4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174447038
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24653575
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide
CID 7434085

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine (CID 175238635) is 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine is Cc1cc([N+](=O)[O-])ccc1/N=c1\sccn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is LQOROVIPSWDLQP-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-13-11-15(20(21)22)7-8-16(13)18-17-19(9-10-23-17)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b18-17-.
What are the key properties of 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine?
3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 325.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 175238635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).