4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine

C26H21ClFN3OS — CID 16766891

IUPAC4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine
SMILESCC1=Nc2c(c(C)nn2-c2ccc(F)cc2)C(c2ccc(OCc3ccccc3Cl)cc2)S1
InChIInChI=1S/C26H21ClFN3OS/c1-16-24-25(18-7-13-22(14-8-18)32-15-19-5-3-4-6-23(19)27)33-17(2)29-26(24)31(30-16)21-11-9-20(28)10-12-21/h3-14,25H,15H2,1-2H3
InChIKeyWPUWRXBOCJCQKC-UHFFFAOYSA-N
MW477.99 g/mol
LogP7.44
Rot. Bonds5

About 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine

4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine (PubChem CID 16766891) has the molecular formula C26H21ClFN3OS and a molecular weight of 477.99 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine.

Molecular Properties

Compound Name4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine
PubChem CID16766891
Molecular FormulaC26H21ClFN3OS
Molecular Weight477.99 g/mol
Exact Mass477.11
IUPAC Name4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine
SMILESCC1=Nc2c(c(C)nn2-c2ccc(F)cc2)C(c2ccc(OCc3ccccc3Cl)cc2)S1
InChIInChI=1S/C26H21ClFN3OS/c1-16-24-25(18-7-13-22(14-8-18)32-15-19-5-3-4-6-23(19)27)33-17(2)29-26(24)31(30-16)21-11-9-20(28)10-12-21/h3-14,25H,15H2,1-2H3
InChIKeyWPUWRXBOCJCQKC-UHFFFAOYSA-N
XLogP7.44
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine?
The IUPAC name of 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine (CID 16766891) is 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine.
What is the SMILES notation for 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine?
The canonical SMILES for 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine is CC1=Nc2c(c(C)nn2-c2ccc(F)cc2)C(c2ccc(OCc3ccccc3Cl)cc2)S1.
What is the InChIKey of 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine?
The InChIKey is WPUWRXBOCJCQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3OS/c1-16-24-25(18-7-13-22(14-8-18)32-15-19-5-3-4-6-23(19)27)33-17(2)29-26(24)31(30-16)21-11-9-20(28)10-12-21/h3-14,25H,15H2,1-2H3.
What are the key properties of 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine?
4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine has a molecular weight of 477.99 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine is sourced from PubChem (CID 16766891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).