tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane

C28H36N2OSSn — CID 67404704

IUPACtributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2sc(-c3ccc(-c4cnco4)cc3)nc2c1
InChIInChI=1S/C16H9N2OS.3C4H9.Sn/c1-2-4-15-13(3-1)18-16(20-15)12-7-5-11(6-8-12)14-9-17-10-19-14;3*1-3-4-2;/h2-10H;3*1,3-4H2,2H3;
InChIKeyOEFOLKBCCKPXNE-UHFFFAOYSA-N
MW567.39 g/mol
LogP8.67
Rot. Bonds12

About tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane

tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane (PubChem CID 67404704) has the molecular formula C28H36N2OSSn and a molecular weight of 567.39 g/mol. Its IUPAC name is tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane.

Molecular Properties

Compound Nametributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane
PubChem CID67404704
Molecular FormulaC28H36N2OSSn
Molecular Weight567.39 g/mol
Exact Mass568.16
IUPAC Nametributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2sc(-c3ccc(-c4cnco4)cc3)nc2c1
InChIInChI=1S/C16H9N2OS.3C4H9.Sn/c1-2-4-15-13(3-1)18-16(20-15)12-7-5-11(6-8-12)14-9-17-10-19-14;3*1-3-4-2;/h2-10H;3*1,3-4H2,2H3;
InChIKeyOEFOLKBCCKPXNE-UHFFFAOYSA-N
XLogP8.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.39
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane?
The IUPAC name of tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane (CID 67404704) is tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane.
What is the SMILES notation for tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane?
The canonical SMILES for tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1ccc2sc(-c3ccc(-c4cnco4)cc3)nc2c1.
What is the InChIKey of tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane?
The InChIKey is OEFOLKBCCKPXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N2OS.3C4H9.Sn/c1-2-4-15-13(3-1)18-16(20-15)12-7-5-11(6-8-12)14-9-17-10-19-14;3*1-3-4-2;/h2-10H;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane?
tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane has a molecular weight of 567.39 g/mol, XLogP of 8.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-[4-(1,3-oxazol-5-yl)phenyl]-1,3-benzothiazol-5-yl]stannane is sourced from PubChem (CID 67404704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).