(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one

C10H6BrN3O4S — CID 2243818

IUPAC(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S1
InChIInChI=1S/C10H6BrN3O4S/c11-6-3-5(14(17)18)1-4(8(6)15)2-7-9(16)13-10(12)19-7/h1-3,15H,(H2,12,13,16)/b7-2-
InChIKeyVQHDGDIZGFPOHZ-UQCOIBPSSA-N
MW344.15 g/mol
LogP1.99
Rot. Bonds2

About (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2243818) has the molecular formula C10H6BrN3O4S and a molecular weight of 344.15 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
PubChem CID2243818
Molecular FormulaC10H6BrN3O4S
Molecular Weight344.15 g/mol
Exact Mass342.93
IUPAC Name(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S1
InChIInChI=1S/C10H6BrN3O4S/c11-6-3-5(14(17)18)1-4(8(6)15)2-7-9(16)13-10(12)19-7/h1-3,15H,(H2,12,13,16)/b7-2-
InChIKeyVQHDGDIZGFPOHZ-UQCOIBPSSA-N
XLogP1.99
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(5Z)-2-amino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6296555
2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3146363
(5Z)-2-amino-5-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 6260214
(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 7065444
(5E)-2-amino-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529043
(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one
CID 16634027
[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate
CID 4680793
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 1369625
(5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1222647
5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3752635
2-[(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 21213081
(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137089341

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one (CID 2243818) is (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S1.
What is the InChIKey of (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is VQHDGDIZGFPOHZ-UQCOIBPSSA-N. The full InChI is InChI=1S/C10H6BrN3O4S/c11-6-3-5(14(17)18)1-4(8(6)15)2-7-9(16)13-10(12)19-7/h1-3,15H,(H2,12,13,16)/b7-2-.
What are the key properties of (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 344.15 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2243818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).