(3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one

C6H6Cl2N2O3S — CID 6172306

IUPAC(3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one
SMILESO=C(/C(=C1/NCCS1)[N+](=O)[O-])C(Cl)Cl
InChIInChI=1S/C6H6Cl2N2O3S/c7-5(8)4(11)3(10(12)13)6-9-1-2-14-6/h5,9H,1-2H2/b6-3+
InChIKeyPNSFKLNGWRLREB-ZZXKWVIFSA-N
MW257.10 g/mol
LogP1.14
Rot. Bonds3

About (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one

(3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one (PubChem CID 6172306) has the molecular formula C6H6Cl2N2O3S and a molecular weight of 257.10 g/mol. Its IUPAC name is (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one
PubChem CID6172306
Molecular FormulaC6H6Cl2N2O3S
Molecular Weight257.10 g/mol
Exact Mass255.95
IUPAC Name(3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one
SMILESO=C(/C(=C1/NCCS1)[N+](=O)[O-])C(Cl)Cl
InChIInChI=1S/C6H6Cl2N2O3S/c7-5(8)4(11)3(10(12)13)6-9-1-2-14-6/h5,9H,1-2H2/b6-3+
InChIKeyPNSFKLNGWRLREB-ZZXKWVIFSA-N
XLogP1.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one (CID 6172306) is (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one is O=C(/C(=C1/NCCS1)[N+](=O)[O-])C(Cl)Cl.
What is the InChIKey of (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one?
The InChIKey is PNSFKLNGWRLREB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H6Cl2N2O3S/c7-5(8)4(11)3(10(12)13)6-9-1-2-14-6/h5,9H,1-2H2/b6-3+.
What are the key properties of (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one?
(3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one has a molecular weight of 257.10 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1-dichloro-3-nitro-3-(1,3-thiazolidin-2-ylidene)propan-2-one is sourced from PubChem (CID 6172306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).