(5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C18H15N3O4S — CID 137287457

IUPAC(5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N/Cc3ccccc3)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O4S/c1-25-15-8-7-13(9-14(15)21(23)24)10-16-17(22)20-18(26-16)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20,22)/b16-10-
InChIKeyQRFAZKQYNBLIHO-YBEGLDIGSA-N
MW369.40 g/mol
LogP3.36
Rot. Bonds5

About (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137287457) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137287457
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name(5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N/Cc3ccccc3)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O4S/c1-25-15-8-7-13(9-14(15)21(23)24)10-16-17(22)20-18(26-16)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20,22)/b16-10-
InChIKeyQRFAZKQYNBLIHO-YBEGLDIGSA-N
XLogP3.36
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137287457) is (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2\S/C(=N/Cc3ccccc3)NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QRFAZKQYNBLIHO-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-25-15-8-7-13(9-14(15)21(23)24)10-16-17(22)20-18(26-16)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20,22)/b16-10-.
What are the key properties of (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 369.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-benzylimino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137287457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).