1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one

C12H17N3O2S — CID 64978091

IUPAC1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc3c(s2)CCCC3O)CCN1
InChIInChI=1S/C12H17N3O2S/c16-8-2-1-3-9-11(8)14-12(18-9)15-6-4-10(17)13-5-7-15/h8,16H,1-7H2,(H,13,17)
InChIKeyZWJZFKQSIYOIGM-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.84
Rot. Bonds1

About 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one

1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one (PubChem CID 64978091) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one
PubChem CID64978091
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc3c(s2)CCCC3O)CCN1
InChIInChI=1S/C12H17N3O2S/c16-8-2-1-3-9-11(8)14-12(18-9)15-6-4-10(17)13-5-7-15/h8,16H,1-7H2,(H,13,17)
InChIKeyZWJZFKQSIYOIGM-UHFFFAOYSA-N
XLogP0.84
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one (CID 64978091) is 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one is O=C1CCN(c2nc3c(s2)CCCC3O)CCN1.
What is the InChIKey of 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one?
The InChIKey is ZWJZFKQSIYOIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-8-2-1-3-9-11(8)14-12(18-9)15-6-4-10(17)13-5-7-15/h8,16H,1-7H2,(H,13,17).
What are the key properties of 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one?
1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one has a molecular weight of 267.35 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 64978091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).