(5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one

C10H6ClN3O3S — CID 1378094

IUPAC(5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)S1
InChIInChI=1S/C10H6ClN3O3S/c11-7-2-1-6(14(16)17)3-5(7)4-8-9(15)13-10(12)18-8/h1-4H,(H2,12,13,15)/b8-4+
InChIKeySJLXFQXYCVYKEF-XBXARRHUSA-N
MW283.70 g/mol
LogP2.18
Rot. Bonds2

About (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 1378094) has the molecular formula C10H6ClN3O3S and a molecular weight of 283.70 g/mol. Its IUPAC name is (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
PubChem CID1378094
Molecular FormulaC10H6ClN3O3S
Molecular Weight283.70 g/mol
Exact Mass282.98
IUPAC Name(5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)S1
InChIInChI=1S/C10H6ClN3O3S/c11-7-2-1-6(14(16)17)3-5(7)4-8-9(15)13-10(12)18-8/h1-4H,(H2,12,13,15)/b8-4+
InChIKeySJLXFQXYCVYKEF-XBXARRHUSA-N
XLogP2.18
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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 (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one (CID 1378094) is (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)S1.
What is the InChIKey of (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is SJLXFQXYCVYKEF-XBXARRHUSA-N. The full InChI is InChI=1S/C10H6ClN3O3S/c11-7-2-1-6(14(16)17)3-5(7)4-8-9(15)13-10(12)18-8/h1-4H,(H2,12,13,15)/b8-4+.
What are the key properties of (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 283.70 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1378094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).