(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine

C6H5Cl3N2O2S — CID 3004958

IUPAC(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\NCCS1
InChIInChI=1S/C6H5Cl3N2O2S/c7-3(5(8)9)4(11(12)13)6-10-1-2-14-6/h10H,1-2H2/b6-4+
InChIKeyZWNXZDZJPQZAAK-GQCTYLIASA-N
MW275.54 g/mol
LogP2.65
Rot. Bonds2

About (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine

(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine (PubChem CID 3004958) has the molecular formula C6H5Cl3N2O2S and a molecular weight of 275.54 g/mol. Its IUPAC name is (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine.

Molecular Properties

Compound Name(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine
PubChem CID3004958
Molecular FormulaC6H5Cl3N2O2S
Molecular Weight275.54 g/mol
Exact Mass273.91
IUPAC Name(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\NCCS1
InChIInChI=1S/C6H5Cl3N2O2S/c7-3(5(8)9)4(11(12)13)6-10-1-2-14-6/h10H,1-2H2/b6-4+
InChIKeyZWNXZDZJPQZAAK-GQCTYLIASA-N
XLogP2.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine?
The IUPAC name of (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine (CID 3004958) is (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine.
What is the SMILES notation for (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine?
The canonical SMILES for (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine is O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\NCCS1.
What is the InChIKey of (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine?
The InChIKey is ZWNXZDZJPQZAAK-GQCTYLIASA-N. The full InChI is InChI=1S/C6H5Cl3N2O2S/c7-3(5(8)9)4(11(12)13)6-10-1-2-14-6/h10H,1-2H2/b6-4+.
What are the key properties of (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine?
(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine has a molecular weight of 275.54 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine is sourced from PubChem (CID 3004958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).