N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline

C41H30N4S2 — CID 166960247

IUPACN-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline
SMILESC=C/C(=C\C=C\c1nc2ccccc2s1)N(c1ccc(-c2cc3ccccc3cn2)cc1)c1ccc(-c2nc3c(s2)C=CCC3)cc1
InChIInChI=1S/C41H30N4S2/c1-2-32(12-9-17-40-43-35-13-5-7-15-38(35)46-40)45(34-24-20-29(21-25-34)41-44-36-14-6-8-16-39(36)47-41)33-22-18-28(19-23-33)37-26-30-10-3-4-11-31(30)27-42-37/h2-5,7-13,15-27H,1,6,14H2/b17-9+,32-12+
InChIKeyPBWMHUKRXLBIQQ-ZWHIDPDRSA-N
MW642.85 g/mol
LogP11.52
Rot. Bonds8

About N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline

N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline (PubChem CID 166960247) has the molecular formula C41H30N4S2 and a molecular weight of 642.85 g/mol. Its IUPAC name is N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline.

Molecular Properties

Compound NameN-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline
PubChem CID166960247
Molecular FormulaC41H30N4S2
Molecular Weight642.85 g/mol
Exact Mass642.19
IUPAC NameN-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline
SMILESC=C/C(=C\C=C\c1nc2ccccc2s1)N(c1ccc(-c2cc3ccccc3cn2)cc1)c1ccc(-c2nc3c(s2)C=CCC3)cc1
InChIInChI=1S/C41H30N4S2/c1-2-32(12-9-17-40-43-35-13-5-7-15-38(35)46-40)45(34-24-20-29(21-25-34)41-44-36-14-6-8-16-39(36)47-41)33-22-18-28(19-23-33)37-26-30-10-3-4-11-31(30)27-42-37/h2-5,7-13,15-27H,1,6,14H2/b17-9+,32-12+
InChIKeyPBWMHUKRXLBIQQ-ZWHIDPDRSA-N
XLogP11.52
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[[2-(methylideneamino)phenyl]sulfanylmethyl]aniline;ethane
CID 145386841
4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
CID 145386837
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
2-[4-[2-[4-(7,8-dihydroquinolin-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4,5-dihydro-1,3-benzothiazole
CID 170047305
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-4-(2-phenyl-10H-[1,3]thiazolo[5,4-a]carbazol-7-yl)aniline
CID 144788316
4-isoquinolin-3-ylphenol;tetrahydrochloride
CID 140752997
4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline
CID 145386855
2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole
CID 166231756
4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
CID 163502609
4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline
CID 168765745
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 176651579

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline?
The IUPAC name of N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline (CID 166960247) is N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline.
What is the SMILES notation for N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline?
The canonical SMILES for N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline is C=C/C(=C\C=C\c1nc2ccccc2s1)N(c1ccc(-c2cc3ccccc3cn2)cc1)c1ccc(-c2nc3c(s2)C=CCC3)cc1.
What is the InChIKey of N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline?
The InChIKey is PBWMHUKRXLBIQQ-ZWHIDPDRSA-N. The full InChI is InChI=1S/C41H30N4S2/c1-2-32(12-9-17-40-43-35-13-5-7-15-38(35)46-40)45(34-24-20-29(21-25-34)41-44-36-14-6-8-16-39(36)47-41)33-22-18-28(19-23-33)37-26-30-10-3-4-11-31(30)27-42-37/h2-5,7-13,15-27H,1,6,14H2/b17-9+,32-12+.
What are the key properties of N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline?
N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline has a molecular weight of 642.85 g/mol, XLogP of 11.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hexa-1,3,5-trien-3-yl]-N-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-4-isoquinolin-3-ylaniline is sourced from PubChem (CID 166960247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).