1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate

C12H11N4O4S- — CID 163135655

IUPAC1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate
SMILESCC(=O)/N=C1\SC(=C(C)[O-])NN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4S/c1-7(17)11-14-15(12(21-11)13-8(2)18)9-5-3-4-6-10(9)16(19)20/h3-6,14,17H,1-2H3/p-1/b11-7?,13-12-
InChIKeyPZRWEHFMMROZKH-XISIZSFASA-M
MW307.31 g/mol
LogP1.10
Rot. Bonds2

About 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate

1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate (PubChem CID 163135655) has the molecular formula C12H11N4O4S- and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate.

Molecular Properties

Compound Name1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate
PubChem CID163135655
Molecular FormulaC12H11N4O4S-
Molecular Weight307.31 g/mol
Exact Mass307.05
IUPAC Name1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate
SMILESCC(=O)/N=C1\SC(=C(C)[O-])NN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4S/c1-7(17)11-14-15(12(21-11)13-8(2)18)9-5-3-4-6-10(9)16(19)20/h3-6,14,17H,1-2H3/p-1/b11-7?,13-12-
InChIKeyPZRWEHFMMROZKH-XISIZSFASA-M
XLogP1.10
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate?
The IUPAC name of 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate (CID 163135655) is 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate.
What is the SMILES notation for 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate?
The canonical SMILES for 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate is CC(=O)/N=C1\SC(=C(C)[O-])NN1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate?
The InChIKey is PZRWEHFMMROZKH-XISIZSFASA-M. The full InChI is InChI=1S/C12H12N4O4S/c1-7(17)11-14-15(12(21-11)13-8(2)18)9-5-3-4-6-10(9)16(19)20/h3-6,14,17H,1-2H3/p-1/b11-7?,13-12-.
What are the key properties of 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate?
1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate has a molecular weight of 307.31 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate is sourced from PubChem (CID 163135655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).