4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde

C9H11ClN2O2S — CID 176561154

IUPAC4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde
SMILESC[C@H]1COCCN1c1nc(Cl)c(C=O)s1
InChIInChI=1S/C9H11ClN2O2S/c1-6-5-14-3-2-12(6)9-11-8(10)7(4-13)15-9/h4,6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyHIKAJADNKXOPMK-LURJTMIESA-N
MW246.72 g/mol
LogP1.83
Rot. Bonds2

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

4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 176561154) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID176561154
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Name4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde
SMILESC[C@H]1COCCN1c1nc(Cl)c(C=O)s1
InChIInChI=1S/C9H11ClN2O2S/c1-6-5-14-3-2-12(6)9-11-8(10)7(4-13)15-9/h4,6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyHIKAJADNKXOPMK-LURJTMIESA-N
XLogP1.83
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
CID 2763065
4-Chloro-2-(pyrrolidin-1-yl)thiazole-5-carbaldehyde
CID 2763066
1-(4-Chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethanone
CID 72199183
4-Chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 2763067
4-Chloro-2-diethylamino-1,3-thiazole-5-carbaldehyde
CID 33777877
2-[Bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde
CID 155815840
4-Chloro-2-(1-piperidino)-5-thiazolecarboxaldehyde
CID 3833873
4-Chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 80688075
4-Chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde
CID 80688180
4-Chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 80688266
4-Chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 80688267
4-Chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688269

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde (CID 176561154) is 4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde is C[C@H]1COCCN1c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is HIKAJADNKXOPMK-LURJTMIESA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-6-5-14-3-2-12(6)9-11-8(10)7(4-13)15-9/h4,6H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of 4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 246.72 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3S)-3-methylmorpholin-4-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 176561154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).