3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H12BrN3OS2 — CID 126353179

IUPAC3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=N\N2C(=O)CSC2=S)cc1Br
InChIInChI=1S/C12H12BrN3OS2/c1-15(2)10-4-3-8(5-9(10)13)6-14-16-11(17)7-19-12(16)18/h3-6H,7H2,1-2H3/b14-6-
InChIKeyPJTDIHNLNGYTSH-NSIKDUERSA-N
MW358.29 g/mol
LogP2.71
Rot. Bonds3

About 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126353179) has the molecular formula C12H12BrN3OS2 and a molecular weight of 358.29 g/mol. Its IUPAC name is 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126353179
Molecular FormulaC12H12BrN3OS2
Molecular Weight358.29 g/mol
Exact Mass356.96
IUPAC Name3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=N\N2C(=O)CSC2=S)cc1Br
InChIInChI=1S/C12H12BrN3OS2/c1-15(2)10-4-3-8(5-9(10)13)6-14-16-11(17)7-19-12(16)18/h3-6H,7H2,1-2H3/b14-6-
InChIKeyPJTDIHNLNGYTSH-NSIKDUERSA-N
XLogP2.71
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126353179) is 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=N\N2C(=O)CSC2=S)cc1Br.
What is the InChIKey of 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PJTDIHNLNGYTSH-NSIKDUERSA-N. The full InChI is InChI=1S/C12H12BrN3OS2/c1-15(2)10-4-3-8(5-9(10)13)6-14-16-11(17)7-19-12(16)18/h3-6H,7H2,1-2H3/b14-6-.
What are the key properties of 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 358.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126353179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).