2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C24H18N4O3S2 — CID 172645877

IUPAC2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1c2ccccc2Sc2cc(/N=C3\NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)S3)ccc21
InChIInChI=1S/C24H18N4O3S2/c1-2-27-18-5-3-4-6-20(18)32-21-14-16(9-12-19(21)27)25-24-26-23(29)22(33-24)13-15-7-10-17(11-8-15)28(30)31/h3-14H,2H2,1H3,(H,25,26,29)
InChIKeyQGHMEAHBNRLHAO-UHFFFAOYSA-N
MW474.57 g/mol
LogP6.11
Rot. Bonds4

About 2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 172645877) has the molecular formula C24H18N4O3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID172645877
Molecular FormulaC24H18N4O3S2
Molecular Weight474.57 g/mol
Exact Mass474.08
IUPAC Name2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1c2ccccc2Sc2cc(/N=C3\NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)S3)ccc21
InChIInChI=1S/C24H18N4O3S2/c1-2-27-18-5-3-4-6-20(18)32-21-14-16(9-12-19(21)27)25-24-26-23(29)22(33-24)13-15-7-10-17(11-8-15)28(30)31/h3-14H,2H2,1H3,(H,25,26,29)
InChIKeyQGHMEAHBNRLHAO-UHFFFAOYSA-N
XLogP6.11
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 172645877) is 2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CCN1c2ccccc2Sc2cc(/N=C3\NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)S3)ccc21.
What is the InChIKey of 2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QGHMEAHBNRLHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S2/c1-2-27-18-5-3-4-6-20(18)32-21-14-16(9-12-19(21)27)25-24-26-23(29)22(33-24)13-15-7-10-17(11-8-15)28(30)31/h3-14H,2H2,1H3,(H,25,26,29).
What are the key properties of 2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 474.57 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-ethylphenothiazin-3-yl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 172645877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).