6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one

C20H23N3O2S — CID 10499348

IUPAC6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(c4ccccc4O)CC3)ccc21
InChIInChI=1S/C20H23N3O2S/c1-21-17-7-6-15(14-19(17)26-20(21)25)8-9-22-10-12-23(13-11-22)16-4-2-3-5-18(16)24/h2-7,14,24H,8-13H2,1H3
InChIKeyXBYOOBNCVDFUQE-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.67
Rot. Bonds4

About 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one

6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 10499348) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID10499348
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(c4ccccc4O)CC3)ccc21
InChIInChI=1S/C20H23N3O2S/c1-21-17-7-6-15(14-19(17)26-20(21)25)8-9-22-10-12-23(13-11-22)16-4-2-3-5-18(16)24/h2-7,14,24H,8-13H2,1H3
InChIKeyXBYOOBNCVDFUQE-UHFFFAOYSA-N
XLogP2.67
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one (CID 10499348) is 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4O)CC3)ccc21.
What is the InChIKey of 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is XBYOOBNCVDFUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-21-17-7-6-15(14-19(17)26-20(21)25)8-9-22-10-12-23(13-11-22)16-4-2-3-5-18(16)24/h2-7,14,24H,8-13H2,1H3.
What are the key properties of 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one?
6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 369.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 10499348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).