5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole

C22H18ClNO2S — CID 91452868

IUPAC5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole
SMILESCC(C)c1ccc2cc(Oc3ccc(Oc4cncs4)cc3Cl)ccc2c1
InChIInChI=1S/C22H18ClNO2S/c1-14(2)15-3-4-17-10-18(6-5-16(17)9-15)25-21-8-7-19(11-20(21)23)26-22-12-24-13-27-22/h3-14H,1-2H3
InChIKeyCYSDPAAGIGIYTJ-UHFFFAOYSA-N
MW395.91 g/mol
LogP7.66
Rot. Bonds5

About 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole

5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole (PubChem CID 91452868) has the molecular formula C22H18ClNO2S and a molecular weight of 395.91 g/mol. Its IUPAC name is 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole.

Molecular Properties

Compound Name5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole
PubChem CID91452868
Molecular FormulaC22H18ClNO2S
Molecular Weight395.91 g/mol
Exact Mass395.07
IUPAC Name5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole
SMILESCC(C)c1ccc2cc(Oc3ccc(Oc4cncs4)cc3Cl)ccc2c1
InChIInChI=1S/C22H18ClNO2S/c1-14(2)15-3-4-17-10-18(6-5-16(17)9-15)25-21-8-7-19(11-20(21)23)26-22-12-24-13-27-22/h3-14H,1-2H3
InChIKeyCYSDPAAGIGIYTJ-UHFFFAOYSA-N
XLogP7.66
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole?
The IUPAC name of 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole (CID 91452868) is 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole.
What is the SMILES notation for 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole?
The canonical SMILES for 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole is CC(C)c1ccc2cc(Oc3ccc(Oc4cncs4)cc3Cl)ccc2c1.
What is the InChIKey of 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole?
The InChIKey is CYSDPAAGIGIYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2S/c1-14(2)15-3-4-17-10-18(6-5-16(17)9-15)25-21-8-7-19(11-20(21)23)26-22-12-24-13-27-22/h3-14H,1-2H3.
What are the key properties of 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole?
5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole has a molecular weight of 395.91 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(6-propan-2-ylnaphthalen-2-yl)oxyphenoxy]-1,3-thiazole is sourced from PubChem (CID 91452868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).