4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde

C8H6Cl2N2O2S — CID 168689942

IUPAC4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CC(Cl)CC2=O)nc1Cl
InChIInChI=1S/C8H6Cl2N2O2S/c9-4-1-6(14)12(2-4)8-11-7(10)5(3-13)15-8/h3-4H,1-2H2
InChIKeyHIOSRKFBRBUKFN-UHFFFAOYSA-N
MW265.12 g/mol
LogP1.95
Rot. Bonds2

About 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 168689942) has the molecular formula C8H6Cl2N2O2S and a molecular weight of 265.12 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID168689942
Molecular FormulaC8H6Cl2N2O2S
Molecular Weight265.12 g/mol
Exact Mass263.95
IUPAC Name4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CC(Cl)CC2=O)nc1Cl
InChIInChI=1S/C8H6Cl2N2O2S/c9-4-1-6(14)12(2-4)8-11-7(10)5(3-13)15-8/h3-4H,1-2H2
InChIKeyHIOSRKFBRBUKFN-UHFFFAOYSA-N
XLogP1.95
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 164651234
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
4-chloro-1-(2,4-dichloropyrimidin-5-yl)pyrrolidin-2-one
CID 168689444
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168688065
4-chloro-1-(3,5-dichloro-2,6-difluoro-4-pyridinyl)pyrrolidin-2-one
CID 168688905
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 102889369
4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
CID 130861589
4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168687334
4-chloro-2-[4-(dimethylamino)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688163
4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687617
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 168689942) is 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CC(Cl)CC2=O)nc1Cl.
What is the InChIKey of 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is HIOSRKFBRBUKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O2S/c9-4-1-6(14)12(2-4)8-11-7(10)5(3-13)15-8/h3-4H,1-2H2.
What are the key properties of 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 265.12 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 168689942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).