7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one

C18H18N2O3S — CID 11674562

IUPAC7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2cc(O)cc(C(O)CNC3Cc4ccccc4C3)c2s1
InChIInChI=1S/C18H18N2O3S/c21-13-7-14(17-15(8-13)20-18(23)24-17)16(22)9-19-12-5-10-3-1-2-4-11(10)6-12/h1-4,7-8,12,16,19,21-22H,5-6,9H2,(H,20,23)
InChIKeyHJWDECPEHWUFEV-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.09
Rot. Bonds4

About 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 11674562) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID11674562
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2cc(O)cc(C(O)CNC3Cc4ccccc4C3)c2s1
InChIInChI=1S/C18H18N2O3S/c21-13-7-14(17-15(8-13)20-18(23)24-17)16(22)9-19-12-5-10-3-1-2-4-11(10)6-12/h1-4,7-8,12,16,19,21-22H,5-6,9H2,(H,20,23)
InChIKeyHJWDECPEHWUFEV-UHFFFAOYSA-N
XLogP2.09
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one (CID 11674562) is 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2cc(O)cc(C(O)CNC3Cc4ccccc4C3)c2s1.
What is the InChIKey of 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is HJWDECPEHWUFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-13-7-14(17-15(8-13)20-18(23)24-17)16(22)9-19-12-5-10-3-1-2-4-11(10)6-12/h1-4,7-8,12,16,19,21-22H,5-6,9H2,(H,20,23).
What are the key properties of 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 342.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 11674562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).