2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol

C28H33N3O2S — CID 22314112

IUPAC2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(N(C)c4ccccc4)cc3)nsc2c1
InChIInChI=1S/C28H33N3O2S/c1-3-31(18-19-32)17-7-8-20-33-25-15-16-26-27(21-25)34-29-28(26)22-11-13-24(14-12-22)30(2)23-9-5-4-6-10-23/h4-6,9-16,21,32H,3,7-8,17-20H2,1-2H3
InChIKeyKJDFXSWVTCDUEA-UHFFFAOYSA-N
MW475.66 g/mol
LogP6.20
Rot. Bonds12

About 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol

2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol (PubChem CID 22314112) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
PubChem CID22314112
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(N(C)c4ccccc4)cc3)nsc2c1
InChIInChI=1S/C28H33N3O2S/c1-3-31(18-19-32)17-7-8-20-33-25-15-16-26-27(21-25)34-29-28(26)22-11-13-24(14-12-22)30(2)23-9-5-4-6-10-23/h4-6,9-16,21,32H,3,7-8,17-20H2,1-2H3
InChIKeyKJDFXSWVTCDUEA-UHFFFAOYSA-N
XLogP6.20
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
The IUPAC name of 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol (CID 22314112) is 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol is CCN(CCO)CCCCOc1ccc2c(-c3ccc(N(C)c4ccccc4)cc3)nsc2c1.
What is the InChIKey of 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
The InChIKey is KJDFXSWVTCDUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-3-31(18-19-32)17-7-8-20-33-25-15-16-26-27(21-25)34-29-28(26)22-11-13-24(14-12-22)30(2)23-9-5-4-6-10-23/h4-6,9-16,21,32H,3,7-8,17-20H2,1-2H3.
What are the key properties of 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol has a molecular weight of 475.66 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol is sourced from PubChem (CID 22314112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).