4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C22H28N4O3S — CID 67165335

IUPAC4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(CC(O)NCCc3cccc(CN4CCNCC4)c3)c2s1
InChIInChI=1S/C22H28N4O3S/c27-18-5-4-17(21-20(18)25-22(29)30-21)13-19(28)24-7-6-15-2-1-3-16(12-15)14-26-10-8-23-9-11-26/h1-5,12,19,23-24,27-28H,6-11,13-14H2,(H,25,29)
InChIKeyCACCFLWMXHFOSV-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.39
Rot. Bonds8

About 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 67165335) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID67165335
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(CC(O)NCCc3cccc(CN4CCNCC4)c3)c2s1
InChIInChI=1S/C22H28N4O3S/c27-18-5-4-17(21-20(18)25-22(29)30-21)13-19(28)24-7-6-15-2-1-3-16(12-15)14-26-10-8-23-9-11-26/h1-5,12,19,23-24,27-28H,6-11,13-14H2,(H,25,29)
InChIKeyCACCFLWMXHFOSV-UHFFFAOYSA-N
XLogP1.39
TPSA100.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 67165335) is 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(CC(O)NCCc3cccc(CN4CCNCC4)c3)c2s1.
What is the InChIKey of 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is CACCFLWMXHFOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-18-5-4-17(21-20(18)25-22(29)30-21)13-19(28)24-7-6-15-2-1-3-16(12-15)14-26-10-8-23-9-11-26/h1-5,12,19,23-24,27-28H,6-11,13-14H2,(H,25,29).
What are the key properties of 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 428.56 g/mol, XLogP of 1.39, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67165335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).