(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C18H16N4O3S — CID 6885036

IUPAC(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC[C@@H]1S/C(=N\N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H16N4O3S/c1-13-17(23)21(12-14-6-3-2-4-7-14)18(26-13)20-19-11-15-8-5-9-16(10-15)22(24)25/h2-11,13H,12H2,1H3/b19-11-,20-18-/t13-/m0/s1
InChIKeyMIRJOPJTUDNXKK-DBJQKVJTSA-N
MW368.42 g/mol
LogP3.45
Rot. Bonds5

About (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 6885036) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID6885036
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC[C@@H]1S/C(=N\N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H16N4O3S/c1-13-17(23)21(12-14-6-3-2-4-7-14)18(26-13)20-19-11-15-8-5-9-16(10-15)22(24)25/h2-11,13H,12H2,1H3/b19-11-,20-18-/t13-/m0/s1
InChIKeyMIRJOPJTUDNXKK-DBJQKVJTSA-N
XLogP3.45
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
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

(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7412190
(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6977052
(2E,5R)-3-benzyl-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 51711026
(2Z,5R)-3-benzyl-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 7404039
5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172924032
(2E)-5-benzyl-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 5341047
(2Z)-3-benzyl-2-[(E)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 71710836
3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 1422805
(2Z)-5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856372
5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135514857
(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726164
2-[(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 4275292

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 6885036) is (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is C[C@@H]1S/C(=N\N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is MIRJOPJTUDNXKK-DBJQKVJTSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-13-17(23)21(12-14-6-3-2-4-7-14)18(26-13)20-19-11-15-8-5-9-16(10-15)22(24)25/h2-11,13H,12H2,1H3/b19-11-,20-18-/t13-/m0/s1.
What are the key properties of (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 368.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6885036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).