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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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).