2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole

C20H12ClF3N2OS — CID 155548090

IUPAC2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cccnc3-c3cc(C(F)(F)F)ccc3Cl)sc2c1
InChIInChI=1S/C20H12ClF3N2OS/c1-27-12-5-7-16-17(10-12)28-19(26-16)13-3-2-8-25-18(13)14-9-11(20(22,23)24)4-6-15(14)21/h2-10H,1H3
InChIKeyULXJMFQBMJIYMN-UHFFFAOYSA-N
MW420.84 g/mol
LogP6.71
Rot. Bonds3

About 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole

2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole (PubChem CID 155548090) has the molecular formula C20H12ClF3N2OS and a molecular weight of 420.84 g/mol. Its IUPAC name is 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole
PubChem CID155548090
Molecular FormulaC20H12ClF3N2OS
Molecular Weight420.84 g/mol
Exact Mass420.03
IUPAC Name2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cccnc3-c3cc(C(F)(F)F)ccc3Cl)sc2c1
InChIInChI=1S/C20H12ClF3N2OS/c1-27-12-5-7-16-17(10-12)28-19(26-16)13-3-2-8-25-18(13)14-9-11(20(22,23)24)4-6-15(14)21/h2-10H,1H3
InChIKeyULXJMFQBMJIYMN-UHFFFAOYSA-N
XLogP6.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.84
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole (CID 155548090) is 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(-c3cccnc3-c3cc(C(F)(F)F)ccc3Cl)sc2c1.
What is the InChIKey of 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is ULXJMFQBMJIYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2OS/c1-27-12-5-7-16-17(10-12)28-19(26-16)13-3-2-8-25-18(13)14-9-11(20(22,23)24)4-6-15(14)21/h2-10H,1H3.
What are the key properties of 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 420.84 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 155548090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).