4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol

C25H22ClNO2S — CID 71452356

IUPAC4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol
SMILESCCCCc1sc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc1-c1ccc(O)cc1
InChIInChI=1S/C25H22ClNO2S/c1-2-3-4-23-24(17-5-11-20(28)12-6-17)27-25(30-23)18-7-13-21(14-8-18)29-22-15-9-19(26)10-16-22/h5-16,28H,2-4H2,1H3
InChIKeyDNVZSCSOTFWBGY-UHFFFAOYSA-N
MW435.98 g/mol
LogP7.97
Rot. Bonds7

About 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol

4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol (PubChem CID 71452356) has the molecular formula C25H22ClNO2S and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol
PubChem CID71452356
Molecular FormulaC25H22ClNO2S
Molecular Weight435.98 g/mol
Exact Mass435.11
IUPAC Name4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol
SMILESCCCCc1sc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc1-c1ccc(O)cc1
InChIInChI=1S/C25H22ClNO2S/c1-2-3-4-23-24(17-5-11-20(28)12-6-17)27-25(30-23)18-7-13-21(14-8-18)29-22-15-9-19(26)10-16-22/h5-16,28H,2-4H2,1H3
InChIKeyDNVZSCSOTFWBGY-UHFFFAOYSA-N
XLogP7.97
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol (CID 71452356) is 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol is CCCCc1sc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc1-c1ccc(O)cc1.
What is the InChIKey of 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol?
The InChIKey is DNVZSCSOTFWBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO2S/c1-2-3-4-23-24(17-5-11-20(28)12-6-17)27-25(30-23)18-7-13-21(14-8-18)29-22-15-9-19(26)10-16-22/h5-16,28H,2-4H2,1H3.
What are the key properties of 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol?
4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol has a molecular weight of 435.98 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 71452356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).