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

C8H7ClN2OS — CID 164651234

IUPAC4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESC=C1CN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C8H7ClN2OS/c1-5-2-11(3-5)8-10-7(9)6(4-12)13-8/h4H,1-3H2
InChIKeyAQOSZCUJTAEROG-UHFFFAOYSA-N
MW214.68 g/mol
LogP1.99
Rot. Bonds2

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

4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 164651234) has the molecular formula C8H7ClN2OS and a molecular weight of 214.68 g/mol. Its IUPAC name is 4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID164651234
Molecular FormulaC8H7ClN2OS
Molecular Weight214.68 g/mol
Exact Mass214.00
IUPAC Name4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESC=C1CN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C8H7ClN2OS/c1-5-2-11(3-5)8-10-7(9)6(4-12)13-8/h4H,1-3H2
InChIKeyAQOSZCUJTAEROG-UHFFFAOYSA-N
XLogP1.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.68
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 106315180
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 102889369
4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde
CID 80687709
4-chloro-2-[4-(dimethylamino)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688163
4-chloro-2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80687246
4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688176
4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 107393347
4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 168689942
4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687435
4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80688454
4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687257
4-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80688363

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 164651234) is 4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde is C=C1CN(c2nc(Cl)c(C=O)s2)C1.
What is the InChIKey of 4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is AQOSZCUJTAEROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2OS/c1-5-2-11(3-5)8-10-7(9)6(4-12)13-8/h4H,1-3H2.
What are the key properties of 4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 214.68 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 164651234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).