(2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone

C19H19N3O3S — CID 2671921

IUPAC(2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone
SMILESCC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O3S/c1-19(2)13-26-18(20-12-14-7-4-3-5-8-14)21(19)17(23)15-9-6-10-16(11-15)22(24)25/h3-11H,12-13H2,1-2H3/b20-18-
InChIKeyDXUCADGRSCDIFY-ZZEZOPTASA-N
MW369.45 g/mol
LogP4.12
Rot. Bonds4

About (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone

(2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone (PubChem CID 2671921) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone
PubChem CID2671921
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone
SMILESCC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O3S/c1-19(2)13-26-18(20-12-14-7-4-3-5-8-14)21(19)17(23)15-9-6-10-16(11-15)22(24)25/h3-11H,12-13H2,1-2H3/b20-18-
InChIKeyDXUCADGRSCDIFY-ZZEZOPTASA-N
XLogP4.12
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone (CID 2671921) is (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone is CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone?
The InChIKey is DXUCADGRSCDIFY-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-19(2)13-26-18(20-12-14-7-4-3-5-8-14)21(19)17(23)15-9-6-10-16(11-15)22(24)25/h3-11H,12-13H2,1-2H3/b20-18-.
What are the key properties of (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone?
(2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone has a molecular weight of 369.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 2671921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).