2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

C17H15FN2OS2 — CID 46359873

IUPAC2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2ccc(F)cc2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C17H15FN2OS2/c18-11-5-7-13(8-6-11)22-10-12-9-16(21)20-14-3-1-2-4-15(14)23-17(20)19-12/h5-9H,1-4,10H2
InChIKeyIIIOWANSPIBOLR-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.07
Rot. Bonds3

About 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 46359873) has the molecular formula C17H15FN2OS2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID46359873
Molecular FormulaC17H15FN2OS2
Molecular Weight346.45 g/mol
Exact Mass346.06
IUPAC Name2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2ccc(F)cc2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C17H15FN2OS2/c18-11-5-7-13(8-6-11)22-10-12-9-16(21)20-14-3-1-2-4-15(14)23-17(20)19-12/h5-9H,1-4,10H2
InChIKeyIIIOWANSPIBOLR-UHFFFAOYSA-N
XLogP4.07
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 46359873) is 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSc2ccc(F)cc2)nc2sc3c(n12)CCCC3.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is IIIOWANSPIBOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS2/c18-11-5-7-13(8-6-11)22-10-12-9-16(21)20-14-3-1-2-4-15(14)23-17(20)19-12/h5-9H,1-4,10H2.
What are the key properties of 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 346.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 46359873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).