5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole

C19H18ClF3N2O2S — CID 121457840

IUPAC5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole
SMILESCCOc1ccncc1CCCCc1nc2cc(Cl)c(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H18ClF3N2O2S/c1-2-26-15-7-8-24-11-12(15)5-3-4-6-18-25-14-9-13(20)16(10-17(14)28-18)27-19(21,22)23/h7-11H,2-6H2,1H3
InChIKeyDOOVYUXXTNJNMD-UHFFFAOYSA-N
MW430.88 g/mol
LogP6.21
Rot. Bonds8

About 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole

5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole (PubChem CID 121457840) has the molecular formula C19H18ClF3N2O2S and a molecular weight of 430.88 g/mol. Its IUPAC name is 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole
PubChem CID121457840
Molecular FormulaC19H18ClF3N2O2S
Molecular Weight430.88 g/mol
Exact Mass430.07
IUPAC Name5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole
SMILESCCOc1ccncc1CCCCc1nc2cc(Cl)c(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H18ClF3N2O2S/c1-2-26-15-7-8-24-11-12(15)5-3-4-6-18-25-14-9-13(20)16(10-17(14)28-18)27-19(21,22)23/h7-11H,2-6H2,1H3
InChIKeyDOOVYUXXTNJNMD-UHFFFAOYSA-N
XLogP6.21
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.88
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole (CID 121457840) is 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole is CCOc1ccncc1CCCCc1nc2cc(Cl)c(OC(F)(F)F)cc2s1.
What is the InChIKey of 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole?
The InChIKey is DOOVYUXXTNJNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2S/c1-2-26-15-7-8-24-11-12(15)5-3-4-6-18-25-14-9-13(20)16(10-17(14)28-18)27-19(21,22)23/h7-11H,2-6H2,1H3.
What are the key properties of 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole?
5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole has a molecular weight of 430.88 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole is sourced from PubChem (CID 121457840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).