5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole

C19H13ClF3N3OS — CID 59240050

IUPAC5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)ccc2s1
InChIInChI=1S/C19H13ClF3N3OS/c1-11-24-15-9-13(6-7-17(15)28-11)27-10-12-8-18(19(21,22)23)25-26(12)16-5-3-2-4-14(16)20/h2-9H,10H2,1H3
InChIKeyJKPODCHJQVZQQV-UHFFFAOYSA-N
MW423.85 g/mol
LogP6.04
Rot. Bonds4

About 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole

5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole (PubChem CID 59240050) has the molecular formula C19H13ClF3N3OS and a molecular weight of 423.85 g/mol. Its IUPAC name is 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole
PubChem CID59240050
Molecular FormulaC19H13ClF3N3OS
Molecular Weight423.85 g/mol
Exact Mass423.04
IUPAC Name5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)ccc2s1
InChIInChI=1S/C19H13ClF3N3OS/c1-11-24-15-9-13(6-7-17(15)28-11)27-10-12-8-18(19(21,22)23)25-26(12)16-5-3-2-4-14(16)20/h2-9H,10H2,1H3
InChIKeyJKPODCHJQVZQQV-UHFFFAOYSA-N
XLogP6.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.85
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole (CID 59240050) is 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole is Cc1nc2cc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)ccc2s1.
What is the InChIKey of 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole?
The InChIKey is JKPODCHJQVZQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3OS/c1-11-24-15-9-13(6-7-17(15)28-11)27-10-12-8-18(19(21,22)23)25-26(12)16-5-3-2-4-14(16)20/h2-9H,10H2,1H3.
What are the key properties of 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole?
5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole has a molecular weight of 423.85 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 59240050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).