2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C14H23NO2S — CID 116775276

IUPAC2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCCOC(CC)(CC)c1nc2c(s1)CCCC2O
InChIInChI=1S/C14H23NO2S/c1-4-14(5-2,17-6-3)13-15-12-10(16)8-7-9-11(12)18-13/h10,16H,4-9H2,1-3H3
InChIKeyKERLCRKTPLQHAW-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.56
Rot. Bonds5

About 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 116775276) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID116775276
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCCOC(CC)(CC)c1nc2c(s1)CCCC2O
InChIInChI=1S/C14H23NO2S/c1-4-14(5-2,17-6-3)13-15-12-10(16)8-7-9-11(12)18-13/h10,16H,4-9H2,1-3H3
InChIKeyKERLCRKTPLQHAW-UHFFFAOYSA-N
XLogP3.56
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 116775276) is 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is CCOC(CC)(CC)c1nc2c(s1)CCCC2O.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is KERLCRKTPLQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-14(5-2,17-6-3)13-15-12-10(16)8-7-9-11(12)18-13/h10,16H,4-9H2,1-3H3.
What are the key properties of 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 269.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 116775276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).