1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone

C31H38N2O6S — CID 14089108

IUPAC1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1ccc(OCCCCNCCc2cc(OC)c(OC)c(OC)c2)c(C2Sc3ccccc3N2C(C)=O)c1
InChIInChI=1S/C31H38N2O6S/c1-21(34)33-25-10-6-7-11-29(25)40-31(33)24-20-23(35-2)12-13-26(24)39-17-9-8-15-32-16-14-22-18-27(36-3)30(38-5)28(19-22)37-4/h6-7,10-13,18-20,31-32H,8-9,14-17H2,1-5H3
InChIKeyYHZAHLCAAYMREP-UHFFFAOYSA-N
MW566.72 g/mol
LogP5.87
Rot. Bonds14

About 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone

1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone (PubChem CID 14089108) has the molecular formula C31H38N2O6S and a molecular weight of 566.72 g/mol. Its IUPAC name is 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
PubChem CID14089108
Molecular FormulaC31H38N2O6S
Molecular Weight566.72 g/mol
Exact Mass566.25
IUPAC Name1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1ccc(OCCCCNCCc2cc(OC)c(OC)c(OC)c2)c(C2Sc3ccccc3N2C(C)=O)c1
InChIInChI=1S/C31H38N2O6S/c1-21(34)33-25-10-6-7-11-29(25)40-31(33)24-20-23(35-2)12-13-26(24)39-17-9-8-15-32-16-14-22-18-27(36-3)30(38-5)28(19-22)37-4/h6-7,10-13,18-20,31-32H,8-9,14-17H2,1-5H3
InChIKeyYHZAHLCAAYMREP-UHFFFAOYSA-N
XLogP5.87
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone (CID 14089108) is 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone is COc1ccc(OCCCCNCCc2cc(OC)c(OC)c(OC)c2)c(C2Sc3ccccc3N2C(C)=O)c1.
What is the InChIKey of 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The InChIKey is YHZAHLCAAYMREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6S/c1-21(34)33-25-10-6-7-11-29(25)40-31(33)24-20-23(35-2)12-13-26(24)39-17-9-8-15-32-16-14-22-18-27(36-3)30(38-5)28(19-22)37-4/h6-7,10-13,18-20,31-32H,8-9,14-17H2,1-5H3.
What are the key properties of 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone has a molecular weight of 566.72 g/mol, XLogP of 5.87, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 14089108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).