6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

C19H16FN3O2S2 — CID 53331804

IUPAC6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCCN1c2ccccc2-c2nc(SCc3cccc(F)c3)ncc2S1(=O)=O
InChIInChI=1S/C19H16FN3O2S2/c1-2-23-16-9-4-3-8-15(16)18-17(27(23,24)25)11-21-19(22-18)26-12-13-6-5-7-14(20)10-13/h3-11H,2,12H2,1H3
InChIKeyAJUQCPVYSOAPEE-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.10
Rot. Bonds4

About 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (PubChem CID 53331804) has the molecular formula C19H16FN3O2S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
PubChem CID53331804
Molecular FormulaC19H16FN3O2S2
Molecular Weight401.49 g/mol
Exact Mass401.07
IUPAC Name6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCCN1c2ccccc2-c2nc(SCc3cccc(F)c3)ncc2S1(=O)=O
InChIInChI=1S/C19H16FN3O2S2/c1-2-23-16-9-4-3-8-15(16)18-17(27(23,24)25)11-21-19(22-18)26-12-13-6-5-7-14(20)10-13/h3-11H,2,12H2,1H3
InChIKeyAJUQCPVYSOAPEE-UHFFFAOYSA-N
XLogP4.10
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The IUPAC name of 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (CID 53331804) is 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.
What is the SMILES notation for 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The canonical SMILES for 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is CCN1c2ccccc2-c2nc(SCc3cccc(F)c3)ncc2S1(=O)=O.
What is the InChIKey of 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The InChIKey is AJUQCPVYSOAPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S2/c1-2-23-16-9-4-3-8-15(16)18-17(27(23,24)25)11-21-19(22-18)26-12-13-6-5-7-14(20)10-13/h3-11H,2,12H2,1H3.
What are the key properties of 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide has a molecular weight of 401.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is sourced from PubChem (CID 53331804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).