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

C53H52N4S2 — CID 145386841

IUPACN-[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
SMILESC=C/C=C(\C=C)N(c1ccc(CSc2ccccc2N=C)cc1)c1ccc(-c2ccc(N(C(/C=C\C)=C/C)c3ccc(-c4nc5c(s4)C=CCC5)cc3)cc2)cc1.CC
InChIInChI=1S/C51H46N4S2.C2H6/c1-6-14-41(8-3)54(43-28-20-37(21-29-43)36-56-49-18-12-10-16-47(49)52-5)44-30-22-38(23-31-44)39-24-32-45(33-25-39)55(42(9-4)15-7-2)46-34-26-40(27-35-46)51-53-48-17-11-13-19-50(48)57-51;1-2/h6-10,12-16,18-35H,1,3,5,11,17,36H2,2,4H3;1-2H3/b15-7-,41-14+,42-9+;
InChIKeyCJTZMKZFRZMVLD-NYCOWJPESA-N
MW809.16 g/mol
LogP16.10
Rot. Bonds15

About 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

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 (PubChem CID 145386841) has the molecular formula C53H52N4S2 and a molecular weight of 809.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145386841
Molecular FormulaC53H52N4S2
Molecular Weight809.16 g/mol
Exact Mass808.36
IUPAC NameN-[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
SMILESC=C/C=C(\C=C)N(c1ccc(CSc2ccccc2N=C)cc1)c1ccc(-c2ccc(N(C(/C=C\C)=C/C)c3ccc(-c4nc5c(s4)C=CCC5)cc3)cc2)cc1.CC
InChIInChI=1S/C51H46N4S2.C2H6/c1-6-14-41(8-3)54(43-28-20-37(21-29-43)36-56-49-18-12-10-16-47(49)52-5)44-30-22-38(23-31-44)39-24-32-45(33-25-39)55(42(9-4)15-7-2)46-34-26-40(27-35-46)51-53-48-17-11-13-19-50(48)57-51;1-2/h6-10,12-16,18-35H,1,3,5,11,17,36H2,2,4H3;1-2H3/b15-7-,41-14+,42-9+;
InChIKeyCJTZMKZFRZMVLD-NYCOWJPESA-N
XLogP16.10
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.16
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane
CID 145386825
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane
CID 145194897
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene
CID 143613345
4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 154968336
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]phenyl]phenyl]-N-phenylaniline
CID 155279550
ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
CID 142868290
ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline
CID 142805129
ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane
CID 145276184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C)N(c1ccc(CSc2ccccc2N=C)cc1)c1ccc(-c2ccc(N(C(/C=C\C)=C/C)c3ccc(-c4nc5c(s4)C=CCC5)cc3)cc2)cc1.CC.
What is the InChIKey of 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?
The InChIKey is CJTZMKZFRZMVLD-NYCOWJPESA-N. The full InChI is InChI=1S/C51H46N4S2.C2H6/c1-6-14-41(8-3)54(43-28-20-37(21-29-43)36-56-49-18-12-10-16-47(49)52-5)44-30-22-38(23-31-44)39-24-32-45(33-25-39)55(42(9-4)15-7-2)46-34-26-40(27-35-46)51-53-48-17-11-13-19-50(48)57-51;1-2/h6-10,12-16,18-35H,1,3,5,11,17,36H2,2,4H3;1-2H3/b15-7-,41-14+,42-9+;.
What are the key properties of 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?
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 has a molecular weight of 809.16 g/mol, XLogP of 16.10, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145386841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).