3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol

C17H20N2O2S2 — CID 111449592

IUPAC3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C17H20N2O2S2/c1-22-11-12(8-9-20)18-10-13-6-7-15(21-13)17-19-14-4-2-3-5-16(14)23-17/h2-7,12,18,20H,8-11H2,1H3
InChIKeyASTWINZWAFHTFX-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.76
Rot. Bonds8

About 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol

3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 111449592) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol
PubChem CID111449592
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C17H20N2O2S2/c1-22-11-12(8-9-20)18-10-13-6-7-15(21-13)17-19-14-4-2-3-5-16(14)23-17/h2-7,12,18,20H,8-11H2,1H3
InChIKeyASTWINZWAFHTFX-UHFFFAOYSA-N
XLogP3.76
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol (CID 111449592) is 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol is CSCC(CCO)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is ASTWINZWAFHTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-22-11-12(8-9-20)18-10-13-6-7-15(21-13)17-19-14-4-2-3-5-16(14)23-17/h2-7,12,18,20H,8-11H2,1H3.
What are the key properties of 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol?
3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 348.49 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 111449592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).