(5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one

C15H12N4O3S — CID 136678569

IUPAC(5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
SMILESO=C1NC(=Nc2ccccn2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O3S/c20-14-12(9-10-4-3-5-11(8-10)19(21)22)23-15(18-14)17-13-6-1-2-7-16-13/h1-8,12H,9H2,(H,16,17,18,20)/t12-/m1/s1
InChIKeyXPDGEVVGQUOSHM-GFCCVEGCSA-N
MW328.35 g/mol
LogP2.45
Rot. Bonds4

About (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one

(5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 136678569) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
PubChem CID136678569
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name(5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
SMILESO=C1NC(=Nc2ccccn2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O3S/c20-14-12(9-10-4-3-5-11(8-10)19(21)22)23-15(18-14)17-13-6-1-2-7-16-13/h1-8,12H,9H2,(H,16,17,18,20)/t12-/m1/s1
InChIKeyXPDGEVVGQUOSHM-GFCCVEGCSA-N
XLogP2.45
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2E,5R)-2-pyridin-2-ylimino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135665721
2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 86261402
(5R)-5-[(3,4-dichlorophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 136717082
(2E)-5-[(3,4-dichlorophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135675530
(5R)-2-(4-bromophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135665712
(2E,5R)-5-[(4-chlorophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135764085
(5S)-5-[(4-bromophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 136851170
(2E)-5-[(4-methylphenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135495445
(2E,5R)-5-[(4-ethoxyphenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135764088
(2E)-5-[(4-butylphenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135702273
(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726164
(2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135478270

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one (CID 136678569) is (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one is O=C1NC(=Nc2ccccn2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?
The InChIKey is XPDGEVVGQUOSHM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-14-12(9-10-4-3-5-11(8-10)19(21)22)23-15(18-14)17-13-6-1-2-7-16-13/h1-8,12H,9H2,(H,16,17,18,20)/t12-/m1/s1.
What are the key properties of (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?
(5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 328.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3-nitrophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136678569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).