4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline

C45H42N2O2S2 — CID 141290149

IUPAC4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline
SMILESCC(C)COc1ccc(N(c2ccc(OCC(C)C)cc2)c2ccc(-c3ccc(/C=C/c4ccc(-c5nc6ccccc6s5)cc4)s3)cc2)cc1
InChIInChI=1S/C45H42N2O2S2/c1-31(2)29-48-39-22-18-37(19-23-39)47(38-20-24-40(25-21-38)49-30-32(3)4)36-16-14-34(15-17-36)43-28-27-41(50-43)26-11-33-9-12-35(13-10-33)45-46-42-7-5-6-8-44(42)51-45/h5-28,31-32H,29-30H2,1-4H3/b26-11+
InChIKeyFBIIEBPSUZEUGB-KBKYJPHKSA-N
MW706.98 g/mol
LogP13.40
Rot. Bonds13

About 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline

4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline (PubChem CID 141290149) has the molecular formula C45H42N2O2S2 and a molecular weight of 706.98 g/mol. Its IUPAC name is 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline.

Molecular Properties

Compound Name4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline
PubChem CID141290149
Molecular FormulaC45H42N2O2S2
Molecular Weight706.98 g/mol
Exact Mass706.27
IUPAC Name4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline
SMILESCC(C)COc1ccc(N(c2ccc(OCC(C)C)cc2)c2ccc(-c3ccc(/C=C/c4ccc(-c5nc6ccccc6s5)cc4)s3)cc2)cc1
InChIInChI=1S/C45H42N2O2S2/c1-31(2)29-48-39-22-18-37(19-23-39)47(38-20-24-40(25-21-38)49-30-32(3)4)36-16-14-34(15-17-36)43-28-27-41(50-43)26-11-33-9-12-35(13-10-33)45-46-42-7-5-6-8-44(42)51-45/h5-28,31-32H,29-30H2,1-4H3/b26-11+
InChIKeyFBIIEBPSUZEUGB-KBKYJPHKSA-N
XLogP13.40
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.98
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210959
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210960
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210961
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212265
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212266
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25212368
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25212459
4-[6-(6-Methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428897
4-(6-Ethoxy-1,3-benzothiazol-2-yl)aniline
CID 2317696
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline?
The IUPAC name of 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline (CID 141290149) is 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline.
What is the SMILES notation for 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline?
The canonical SMILES for 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline is CC(C)COc1ccc(N(c2ccc(OCC(C)C)cc2)c2ccc(-c3ccc(/C=C/c4ccc(-c5nc6ccccc6s5)cc4)s3)cc2)cc1.
What is the InChIKey of 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline?
The InChIKey is FBIIEBPSUZEUGB-KBKYJPHKSA-N. The full InChI is InChI=1S/C45H42N2O2S2/c1-31(2)29-48-39-22-18-37(19-23-39)47(38-20-24-40(25-21-38)49-30-32(3)4)36-16-14-34(15-17-36)43-28-27-41(50-43)26-11-33-9-12-35(13-10-33)45-46-42-7-5-6-8-44(42)51-45/h5-28,31-32H,29-30H2,1-4H3/b26-11+.
What are the key properties of 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline?
4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline has a molecular weight of 706.98 g/mol, XLogP of 13.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]thiophen-2-yl]-N,N-bis[4-(2-methylpropoxy)phenyl]aniline is sourced from PubChem (CID 141290149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).