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

C14H9N3O4S — CID 1227681

IUPAC(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-8-5-6-11(21-8)9-3-1-2-4-10(9)17(19)20/h1-7H,(H2,15,16,18)/b12-7-
InChIKeyCZZAPCPWFCGOCC-GHXNOFRVSA-N
MW315.31 g/mol
LogP2.78
Rot. Bonds3

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

(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 1227681) has the molecular formula C14H9N3O4S and a molecular weight of 315.31 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
PubChem CID1227681
Molecular FormulaC14H9N3O4S
Molecular Weight315.31 g/mol
Exact Mass315.03
IUPAC Name(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-8-5-6-11(21-8)9-3-1-2-4-10(9)17(19)20/h1-7H,(H2,15,16,18)/b12-7-
InChIKeyCZZAPCPWFCGOCC-GHXNOFRVSA-N
XLogP2.78
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 1227681) is (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1.
What is the InChIKey of (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is CZZAPCPWFCGOCC-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-8-5-6-11(21-8)9-3-1-2-4-10(9)17(19)20/h1-7H,(H2,15,16,18)/b12-7-.
What are the key properties of (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 315.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1227681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).