8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

C18H12Cl2FN3O2S2 — CID 53331897

IUPAC8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCN1c2cc(Cl)ccc2-c2nc(SCc3ccc(F)cc3Cl)ncc2S1(=O)=O
InChIInChI=1S/C18H12Cl2FN3O2S2/c1-24-15-6-11(19)3-5-13(15)17-16(28(24,25)26)8-22-18(23-17)27-9-10-2-4-12(21)7-14(10)20/h2-8H,9H2,1H3
InChIKeyYQAXFPDTWHDWMN-UHFFFAOYSA-N
MW456.35 g/mol
LogP5.02
Rot. Bonds3

About 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (PubChem CID 53331897) has the molecular formula C18H12Cl2FN3O2S2 and a molecular weight of 456.35 g/mol. Its IUPAC name is 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
PubChem CID53331897
Molecular FormulaC18H12Cl2FN3O2S2
Molecular Weight456.35 g/mol
Exact Mass454.97
IUPAC Name8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCN1c2cc(Cl)ccc2-c2nc(SCc3ccc(F)cc3Cl)ncc2S1(=O)=O
InChIInChI=1S/C18H12Cl2FN3O2S2/c1-24-15-6-11(19)3-5-13(15)17-16(28(24,25)26)8-22-18(23-17)27-9-10-2-4-12(21)7-14(10)20/h2-8H,9H2,1H3
InChIKeyYQAXFPDTWHDWMN-UHFFFAOYSA-N
XLogP5.02
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The IUPAC name of 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (CID 53331897) is 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.
What is the SMILES notation for 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The canonical SMILES for 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is CN1c2cc(Cl)ccc2-c2nc(SCc3ccc(F)cc3Cl)ncc2S1(=O)=O.
What is the InChIKey of 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The InChIKey is YQAXFPDTWHDWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN3O2S2/c1-24-15-6-11(19)3-5-13(15)17-16(28(24,25)26)8-22-18(23-17)27-9-10-2-4-12(21)7-14(10)20/h2-8H,9H2,1H3.
What are the key properties of 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide has a molecular weight of 456.35 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is sourced from PubChem (CID 53331897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).