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

C17H12ClN3O3S — CID 137287456

IUPAC(5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\Cc2ccccc2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O3S/c18-13-7-6-12(8-14(13)21(23)24)9-15-16(22)20-17(25-15)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20,22)/b15-9-
InChIKeyULIHHNHJVKUBQD-DHDCSXOGSA-N
MW373.82 g/mol
LogP4.01
Rot. Bonds4

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

(5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137287456) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is (5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137287456
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name(5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\Cc2ccccc2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O3S/c18-13-7-6-12(8-14(13)21(23)24)9-15-16(22)20-17(25-15)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20,22)/b15-9-
InChIKeyULIHHNHJVKUBQD-DHDCSXOGSA-N
XLogP4.01
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137287456) is (5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\Cc2ccccc2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ULIHHNHJVKUBQD-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c18-13-7-6-12(8-14(13)21(23)24)9-15-16(22)20-17(25-15)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20,22)/b15-9-.
What are the key properties of (5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 373.82 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-benzylimino-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137287456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).