2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

C25H19F2N3O2S2 — CID 53331864

IUPAC2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCc1ccc(CN2c3ccccc3-c3nc(SCc4cc(F)cc(F)c4)ncc3S2(=O)=O)cc1
InChIInChI=1S/C25H19F2N3O2S2/c1-16-6-8-17(9-7-16)14-30-22-5-3-2-4-21(22)24-23(34(30,31)32)13-28-25(29-24)33-15-18-10-19(26)12-20(27)11-18/h2-13H,14-15H2,1H3
InChIKeyUZRNIKZPWSAIBJ-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.73
Rot. Bonds5

About 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (PubChem CID 53331864) has the molecular formula C25H19F2N3O2S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
PubChem CID53331864
Molecular FormulaC25H19F2N3O2S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC Name2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCc1ccc(CN2c3ccccc3-c3nc(SCc4cc(F)cc(F)c4)ncc3S2(=O)=O)cc1
InChIInChI=1S/C25H19F2N3O2S2/c1-16-6-8-17(9-7-16)14-30-22-5-3-2-4-21(22)24-23(34(30,31)32)13-28-25(29-24)33-15-18-10-19(26)12-20(27)11-18/h2-13H,14-15H2,1H3
InChIKeyUZRNIKZPWSAIBJ-UHFFFAOYSA-N
XLogP5.73
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (CID 53331864) is 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is Cc1ccc(CN2c3ccccc3-c3nc(SCc4cc(F)cc(F)c4)ncc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The InChIKey is UZRNIKZPWSAIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2S2/c1-16-6-8-17(9-7-16)14-30-22-5-3-2-4-21(22)24-23(34(30,31)32)13-28-25(29-24)33-15-18-10-19(26)12-20(27)11-18/h2-13H,14-15H2,1H3.
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide has a molecular weight of 495.58 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is sourced from PubChem (CID 53331864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).