[2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

C18H19N3O3S — CID 12005925

IUPAC[2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESCN(C)c1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O3S/c1-19(2)15-7-5-14(6-8-15)18-20(11-12-25-18)17(22)13-3-9-16(10-4-13)21(23)24/h3-10,18H,11-12H2,1-2H3
InChIKeyOGIDQGBAHBAGGS-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.55
Rot. Bonds4

About [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

[2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (PubChem CID 12005925) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
PubChem CID12005925
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESCN(C)c1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O3S/c1-19(2)15-7-5-14(6-8-15)18-20(11-12-25-18)17(22)13-3-9-16(10-4-13)21(23)24/h3-10,18H,11-12H2,1-2H3
InChIKeyOGIDQGBAHBAGGS-UHFFFAOYSA-N
XLogP3.55
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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 [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (CID 12005925) is [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is CN(C)c1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The InChIKey is OGIDQGBAHBAGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-19(2)15-7-5-14(6-8-15)18-20(11-12-25-18)17(22)13-3-9-16(10-4-13)21(23)24/h3-10,18H,11-12H2,1-2H3.
What are the key properties of [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
[2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone has a molecular weight of 357.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 12005925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).