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

C18H12ClF2N3O2S2 — CID 53331841

IUPAC9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCN1c2ccc(Cl)cc2-c2nc(SCc3cc(F)ccc3F)ncc2S1(=O)=O
InChIInChI=1S/C18H12ClF2N3O2S2/c1-24-15-5-2-11(19)7-13(15)17-16(28(24,25)26)8-22-18(23-17)27-9-10-6-12(20)3-4-14(10)21/h2-8H,9H2,1H3
InChIKeyASOUTCLIPHOCLO-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.51
Rot. Bonds3

About 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (PubChem CID 53331841) has the molecular formula C18H12ClF2N3O2S2 and a molecular weight of 439.90 g/mol. Its IUPAC name is 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
PubChem CID53331841
Molecular FormulaC18H12ClF2N3O2S2
Molecular Weight439.90 g/mol
Exact Mass439.00
IUPAC Name9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCN1c2ccc(Cl)cc2-c2nc(SCc3cc(F)ccc3F)ncc2S1(=O)=O
InChIInChI=1S/C18H12ClF2N3O2S2/c1-24-15-5-2-11(19)7-13(15)17-16(28(24,25)26)8-22-18(23-17)27-9-10-6-12(20)3-4-14(10)21/h2-8H,9H2,1H3
InChIKeyASOUTCLIPHOCLO-UHFFFAOYSA-N
XLogP4.51
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The IUPAC name of 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (CID 53331841) is 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.
What is the SMILES notation for 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The canonical SMILES for 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is CN1c2ccc(Cl)cc2-c2nc(SCc3cc(F)ccc3F)ncc2S1(=O)=O.
What is the InChIKey of 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The InChIKey is ASOUTCLIPHOCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O2S2/c1-24-15-5-2-11(19)7-13(15)17-16(28(24,25)26)8-22-18(23-17)27-9-10-6-12(20)3-4-14(10)21/h2-8H,9H2,1H3.
What are the key properties of 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide has a molecular weight of 439.90 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is sourced from PubChem (CID 53331841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).