2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde

C23H21ClFNO2S — CID 88583454

IUPAC2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde
SMILESCc1sc(-c2ccc(F)c(Cl)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC=O
InChIInChI=1S/C23H21ClFNO2S/c1-14-22(26-23(29-14)17-4-7-21(25)20(24)13-17)9-11-28-18-5-6-19-15(8-10-27)2-3-16(19)12-18/h4-7,10,12-13,15H,2-3,8-9,11H2,1H3/t15-/m0/s1
InChIKeyUZYAXYVYPIYNFA-HNNXBMFYSA-N
MW429.94 g/mol
LogP6.15
Rot. Bonds7

About 2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde

2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde (PubChem CID 88583454) has the molecular formula C23H21ClFNO2S and a molecular weight of 429.94 g/mol. Its IUPAC name is 2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde
PubChem CID88583454
Molecular FormulaC23H21ClFNO2S
Molecular Weight429.94 g/mol
Exact Mass429.10
IUPAC Name2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde
SMILESCc1sc(-c2ccc(F)c(Cl)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC=O
InChIInChI=1S/C23H21ClFNO2S/c1-14-22(26-23(29-14)17-4-7-21(25)20(24)13-17)9-11-28-18-5-6-19-15(8-10-27)2-3-16(19)12-18/h4-7,10,12-13,15H,2-3,8-9,11H2,1H3/t15-/m0/s1
InChIKeyUZYAXYVYPIYNFA-HNNXBMFYSA-N
XLogP6.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde?
The IUPAC name of 2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde (CID 88583454) is 2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde is Cc1sc(-c2ccc(F)c(Cl)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC=O.
What is the InChIKey of 2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde?
The InChIKey is UZYAXYVYPIYNFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21ClFNO2S/c1-14-22(26-23(29-14)17-4-7-21(25)20(24)13-17)9-11-28-18-5-6-19-15(8-10-27)2-3-16(19)12-18/h4-7,10,12-13,15H,2-3,8-9,11H2,1H3/t15-/m0/s1.
What are the key properties of 2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde?
2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde has a molecular weight of 429.94 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde is sourced from PubChem (CID 88583454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).