2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal

C23H22N2O3S — CID 174558777

IUPAC2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal
SMILESCC(C=O)c1ccccc1-c1nc(C(=O)N2CCOCC2c2ccccc2)cs1
InChIInChI=1S/C23H22N2O3S/c1-16(13-26)18-9-5-6-10-19(18)22-24-20(15-29-22)23(27)25-11-12-28-14-21(25)17-7-3-2-4-8-17/h2-10,13,15-16,21H,11-12,14H2,1H3
InChIKeyDZMKXKOVGAUFCE-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.33
Rot. Bonds5

About 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal

2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal (PubChem CID 174558777) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal.

Molecular Properties

Compound Name2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal
PubChem CID174558777
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal
SMILESCC(C=O)c1ccccc1-c1nc(C(=O)N2CCOCC2c2ccccc2)cs1
InChIInChI=1S/C23H22N2O3S/c1-16(13-26)18-9-5-6-10-19(18)22-24-20(15-29-22)23(27)25-11-12-28-14-21(25)17-7-3-2-4-8-17/h2-10,13,15-16,21H,11-12,14H2,1H3
InChIKeyDZMKXKOVGAUFCE-UHFFFAOYSA-N
XLogP4.33
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.33
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 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal?
The IUPAC name of 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal (CID 174558777) is 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal.
What is the SMILES notation for 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal?
The canonical SMILES for 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal is CC(C=O)c1ccccc1-c1nc(C(=O)N2CCOCC2c2ccccc2)cs1.
What is the InChIKey of 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal?
The InChIKey is DZMKXKOVGAUFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-16(13-26)18-9-5-6-10-19(18)22-24-20(15-29-22)23(27)25-11-12-28-14-21(25)17-7-3-2-4-8-17/h2-10,13,15-16,21H,11-12,14H2,1H3.
What are the key properties of 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal?
2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal has a molecular weight of 406.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-phenylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]phenyl]propanal is sourced from PubChem (CID 174558777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).