1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone

C11H10ClN3O3S — CID 10357411

IUPAC1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone
SMILES[H]/N=C1\SCCN1CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN3O3S/c12-8-3-7(4-9(5-8)15(17)18)10(16)6-14-1-2-19-11(14)13/h3-5,13H,1-2,6H2/b13-11-
InChIKeyNQWQINRWECSUOZ-QBFSEMIESA-N
MW299.74 g/mol
LogP2.41
Rot. Bonds4

About 1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone

1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone (PubChem CID 10357411) has the molecular formula C11H10ClN3O3S and a molecular weight of 299.74 g/mol. Its IUPAC name is 1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone
PubChem CID10357411
Molecular FormulaC11H10ClN3O3S
Molecular Weight299.74 g/mol
Exact Mass299.01
IUPAC Name1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone
SMILES[H]/N=C1\SCCN1CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN3O3S/c12-8-3-7(4-9(5-8)15(17)18)10(16)6-14-1-2-19-11(14)13/h3-5,13H,1-2,6H2/b13-11-
InChIKeyNQWQINRWECSUOZ-QBFSEMIESA-N
XLogP2.41
TPSA87.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone?
The IUPAC name of 1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone (CID 10357411) is 1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone?
The canonical SMILES for 1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone is [H]/N=C1\SCCN1CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone?
The InChIKey is NQWQINRWECSUOZ-QBFSEMIESA-N. The full InChI is InChI=1S/C11H10ClN3O3S/c12-8-3-7(4-9(5-8)15(17)18)10(16)6-14-1-2-19-11(14)13/h3-5,13H,1-2,6H2/b13-11-.
What are the key properties of 1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone?
1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone has a molecular weight of 299.74 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-nitrophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone is sourced from PubChem (CID 10357411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).