3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine

C13H14BrN3O2S — CID 18316420

IUPAC3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
SMILESC=C(Br)CN1CCS/C1=N\c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H14BrN3O2S/c1-9-7-11(17(18)19)3-4-12(9)15-13-16(5-6-20-13)8-10(2)14/h3-4,7H,2,5-6,8H2,1H3/b15-13-
InChIKeyOFIJIOQQCRGMRR-SQFISAMPSA-N
MW356.25 g/mol
LogP3.85
Rot. Bonds4

About 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine

3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine (PubChem CID 18316420) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
PubChem CID18316420
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
SMILESC=C(Br)CN1CCS/C1=N\c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H14BrN3O2S/c1-9-7-11(17(18)19)3-4-12(9)15-13-16(5-6-20-13)8-10(2)14/h3-4,7H,2,5-6,8H2,1H3/b15-13-
InChIKeyOFIJIOQQCRGMRR-SQFISAMPSA-N
XLogP3.85
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
CID 18316134
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
CID 18316105
(Z)-3-ethoxy-4-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]but-2-enal
CID 142006966
5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine
CID 18316181
N-(2-methyl-4-nitrophenyl)-1-(2-methylprop-2-enyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 18316302
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
N-(2-methoxy-4-nitrophenyl)-3-methyl-1,3-thiazolidin-2-imine
CID 22951404
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
5-[3-[4,4-dimethyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]-2-methylprop-1-enyl]-3,4,4-trimethyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 142006993
3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
CID 22951313

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine?
The IUPAC name of 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine (CID 18316420) is 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine is C=C(Br)CN1CCS/C1=N\c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine?
The InChIKey is OFIJIOQQCRGMRR-SQFISAMPSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-9-7-11(17(18)19)3-4-12(9)15-13-16(5-6-20-13)8-10(2)14/h3-4,7H,2,5-6,8H2,1H3/b15-13-.
What are the key properties of 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine?
3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine has a molecular weight of 356.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 18316420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).