2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal

C21H22ClNO3S — CID 57317228

IUPAC2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal
SMILESCCCC(CC)C(C=O)Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C21H22ClNO3S/c1-3-5-14(4-2)19(13-24)25-16-7-9-17(10-8-16)26-21-23-18-11-6-15(22)12-20(18)27-21/h6-14,19H,3-5H2,1-2H3
InChIKeyLKZLVKQSVYBXJP-UHFFFAOYSA-N
MW403.93 g/mol
LogP6.51
Rot. Bonds9

About 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal

2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal (PubChem CID 57317228) has the molecular formula C21H22ClNO3S and a molecular weight of 403.93 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal.

Molecular Properties

Compound Name2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal
PubChem CID57317228
Molecular FormulaC21H22ClNO3S
Molecular Weight403.93 g/mol
Exact Mass403.10
IUPAC Name2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal
SMILESCCCC(CC)C(C=O)Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C21H22ClNO3S/c1-3-5-14(4-2)19(13-24)25-16-7-9-17(10-8-16)26-21-23-18-11-6-15(22)12-20(18)27-21/h6-14,19H,3-5H2,1-2H3
InChIKeyLKZLVKQSVYBXJP-UHFFFAOYSA-N
XLogP6.51
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.93
LogP ≤ 56.51
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-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal?
The IUPAC name of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal (CID 57317228) is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal.
What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal?
The canonical SMILES for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal is CCCC(CC)C(C=O)Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal?
The InChIKey is LKZLVKQSVYBXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3S/c1-3-5-14(4-2)19(13-24)25-16-7-9-17(10-8-16)26-21-23-18-11-6-15(22)12-20(18)27-21/h6-14,19H,3-5H2,1-2H3.
What are the key properties of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal?
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal has a molecular weight of 403.93 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal is sourced from PubChem (CID 57317228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).