4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one

C21H26N2O3S — CID 23222117

IUPAC4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(CCNCCCCCCOc3ccccc3)c2s1
InChIInChI=1S/C21H26N2O3S/c24-18-11-10-16(20-19(18)23-21(25)27-20)12-14-22-13-6-1-2-7-15-26-17-8-4-3-5-9-17/h3-5,8-11,22,24H,1-2,6-7,12-15H2,(H,23,25)
InChIKeyMFWOPNCIZUGAHK-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.07
Rot. Bonds11

About 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 23222117) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID23222117
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(CCNCCCCCCOc3ccccc3)c2s1
InChIInChI=1S/C21H26N2O3S/c24-18-11-10-16(20-19(18)23-21(25)27-20)12-14-22-13-6-1-2-7-15-26-17-8-4-3-5-9-17/h3-5,8-11,22,24H,1-2,6-7,12-15H2,(H,23,25)
InChIKeyMFWOPNCIZUGAHK-UHFFFAOYSA-N
XLogP4.07
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one (CID 23222117) is 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(CCNCCCCCCOc3ccccc3)c2s1.
What is the InChIKey of 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is MFWOPNCIZUGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c24-18-11-10-16(20-19(18)23-21(25)27-20)12-14-22-13-6-1-2-7-15-26-17-8-4-3-5-9-17/h3-5,8-11,22,24H,1-2,6-7,12-15H2,(H,23,25).
What are the key properties of 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 386.52 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-(6-phenoxyhexylamino)ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 23222117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).