7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one

C13H18N2O2S — CID 165375989

IUPAC7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(C)NC[C@H](O)c1cccc2[nH]c(=O)sc12
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)14-7-10(16)8-5-4-6-9-11(8)18-12(17)15-9/h4-6,10,14,16H,7H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyKCQKZCJSKFCLIW-JTQLQIEISA-N
MW266.37 g/mol
LogP2.01
Rot. Bonds3

About 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one

7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 165375989) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one
PubChem CID165375989
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(C)NC[C@H](O)c1cccc2[nH]c(=O)sc12
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)14-7-10(16)8-5-4-6-9-11(8)18-12(17)15-9/h4-6,10,14,16H,7H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyKCQKZCJSKFCLIW-JTQLQIEISA-N
XLogP2.01
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one (CID 165375989) is 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one is CC(C)(C)NC[C@H](O)c1cccc2[nH]c(=O)sc12.
What is the InChIKey of 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is KCQKZCJSKFCLIW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,3)14-7-10(16)8-5-4-6-9-11(8)18-12(17)15-9/h4-6,10,14,16H,7H2,1-3H3,(H,15,17)/t10-/m0/s1.
What are the key properties of 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one?
7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 266.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 165375989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).