2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde

C21H14ClNO3S — CID 87563773

IUPAC2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde
SMILESO=CCc1ccc2cc(Oc3ccc(Oc4cncs4)cc3Cl)ccc2c1
InChIInChI=1S/C21H14ClNO3S/c22-19-11-18(26-21-12-23-13-27-21)5-6-20(19)25-17-4-3-15-9-14(7-8-24)1-2-16(15)10-17/h1-6,8-13H,7H2
InChIKeyDNWHQFPPZXFBOP-UHFFFAOYSA-N
MW395.87 g/mol
LogP6.28
Rot. Bonds6

About 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde

2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde (PubChem CID 87563773) has the molecular formula C21H14ClNO3S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde
PubChem CID87563773
Molecular FormulaC21H14ClNO3S
Molecular Weight395.87 g/mol
Exact Mass395.04
IUPAC Name2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde
SMILESO=CCc1ccc2cc(Oc3ccc(Oc4cncs4)cc3Cl)ccc2c1
InChIInChI=1S/C21H14ClNO3S/c22-19-11-18(26-21-12-23-13-27-21)5-6-20(19)25-17-4-3-15-9-14(7-8-24)1-2-16(15)10-17/h1-6,8-13H,7H2
InChIKeyDNWHQFPPZXFBOP-UHFFFAOYSA-N
XLogP6.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 56.28
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

1-[6-[2-Chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone
CID 68758808
N-[2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethyl]acetamide
CID 68761532
2-[6-[(2-Propan-2-yloxy-1,3-thiazol-5-yl)oxy]naphthalen-2-yl]acetaldehyde
CID 87564164
2-[4-[[2-(2-Chloro-6-ethylphenoxy)-1,3-thiazol-5-yl]oxy]phenyl]acetaldehyde
CID 88921265
5-[3-Chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole
CID 91452868
2-[3-Chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole
CID 91458393

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde?
The IUPAC name of 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde (CID 87563773) is 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde.
What is the SMILES notation for 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde?
The canonical SMILES for 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde is O=CCc1ccc2cc(Oc3ccc(Oc4cncs4)cc3Cl)ccc2c1.
What is the InChIKey of 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde?
The InChIKey is DNWHQFPPZXFBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO3S/c22-19-11-18(26-21-12-23-13-27-21)5-6-20(19)25-17-4-3-15-9-14(7-8-24)1-2-16(15)10-17/h1-6,8-13H,7H2.
What are the key properties of 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde?
2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde has a molecular weight of 395.87 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]acetaldehyde is sourced from PubChem (CID 87563773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).