N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline

C39H44N2O4S2 — CID 89343774

IUPACN-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline
SMILESC=C(/C=C/c1ccc(OCCOCCOCCOC2=CCC(/C=C/C3Sc4ccccc4N3C)C=C2)cc1)Sc1ccccc1NC
InChIInChI=1S/C39H44N2O4S2/c1-30(46-37-10-6-4-8-35(37)40-2)12-13-31-14-19-33(20-15-31)44-28-26-42-24-25-43-27-29-45-34-21-16-32(17-22-34)18-23-39-41(3)36-9-5-7-11-38(36)47-39/h4-16,18-23,32,39-40H,1,17,24-29H2,2-3H3/b13-12+,23-18+
InChIKeyOTZWPAUKEXFNSE-BJXKQDDYSA-N
MW668.93 g/mol
LogP9.06
Rot. Bonds18

About N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline

N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline (PubChem CID 89343774) has the molecular formula C39H44N2O4S2 and a molecular weight of 668.93 g/mol. Its IUPAC name is N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline.

Molecular Properties

Compound NameN-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline
PubChem CID89343774
Molecular FormulaC39H44N2O4S2
Molecular Weight668.93 g/mol
Exact Mass668.27
IUPAC NameN-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline
SMILESC=C(/C=C/c1ccc(OCCOCCOCCOC2=CCC(/C=C/C3Sc4ccccc4N3C)C=C2)cc1)Sc1ccccc1NC
InChIInChI=1S/C39H44N2O4S2/c1-30(46-37-10-6-4-8-35(37)40-2)12-13-31-14-19-33(20-15-31)44-28-26-42-24-25-43-27-29-45-34-21-16-32(17-22-34)18-23-39-41(3)36-9-5-7-11-38(36)47-39/h4-16,18-23,32,39-40H,1,17,24-29H2,2-3H3/b13-12+,23-18+
InChIKeyOTZWPAUKEXFNSE-BJXKQDDYSA-N
XLogP9.06
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.93
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335792
3-(3-p-Tolyloxy-propyl)-3H-benzothiazol-2-one
CID 2142113
3-[4-(3-methylbutoxy)benzyl]-1,3-benzothiazol-2(3H)-one
CID 7574087
2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
CID 13335949
1-[2-[4-[3-(dimethylamino)propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 14089137
1-[2-[4-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 14089139
Ethanamine, 2-[4-(2,3-dihydro-2-benzothiazolyl)phenoxy]-N,N-diethyl-
CID 3006708
2-(4-Methoxyphenyl)-2,3-dihydrobenzo[d]thiazole
CID 3424364
3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57181926
1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
CID 68658386
1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 68658387
4-[6-(1-Fluoro-3-phenylmethoxypropan-2-yl)oxy-2,3-dihydro-1,3-benzothiazol-2-yl]aniline
CID 145543497

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline?
The IUPAC name of N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline (CID 89343774) is N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline.
What is the SMILES notation for N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline?
The canonical SMILES for N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline is C=C(/C=C/c1ccc(OCCOCCOCCOC2=CCC(/C=C/C3Sc4ccccc4N3C)C=C2)cc1)Sc1ccccc1NC.
What is the InChIKey of N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline?
The InChIKey is OTZWPAUKEXFNSE-BJXKQDDYSA-N. The full InChI is InChI=1S/C39H44N2O4S2/c1-30(46-37-10-6-4-8-35(37)40-2)12-13-31-14-19-33(20-15-31)44-28-26-42-24-25-43-27-29-45-34-21-16-32(17-22-34)18-23-39-41(3)36-9-5-7-11-38(36)47-39/h4-16,18-23,32,39-40H,1,17,24-29H2,2-3H3/b13-12+,23-18+.
What are the key properties of N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline?
N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline has a molecular weight of 668.93 g/mol, XLogP of 9.06, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline is sourced from PubChem (CID 89343774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).