4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde

C12H18ClN3OS — CID 80688176

IUPAC4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCCN(CC)C1CCN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C12H18ClN3OS/c1-3-15(4-2)9-5-6-16(7-9)12-14-11(13)10(8-17)18-12/h8-9H,3-7H2,1-2H3
InChIKeySPGOSEORMQMFHJ-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.53
Rot. Bonds5

About 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde

4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 80688176) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID80688176
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCCN(CC)C1CCN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C12H18ClN3OS/c1-3-15(4-2)9-5-6-16(7-9)12-14-11(13)10(8-17)18-12/h8-9H,3-7H2,1-2H3
InChIKeySPGOSEORMQMFHJ-UHFFFAOYSA-N
XLogP2.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 80688176) is 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde is CCN(CC)C1CCN(c2nc(Cl)c(C=O)s2)C1.
What is the InChIKey of 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is SPGOSEORMQMFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-3-15(4-2)9-5-6-16(7-9)12-14-11(13)10(8-17)18-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 287.82 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).