2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole

C42H30N4S2 — CID 72638879

IUPAC2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole
SMILESCn1c(-c2ccc(-c3c(C=Cc4nc5ccccc5s4)c4ccccc4n3C)cc2)c(C=Cc2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C42H30N4S2/c1-45-35-15-7-3-11-29(35)31(23-25-39-43-33-13-5-9-17-37(33)47-39)41(45)27-19-21-28(22-20-27)42-32(30-12-4-8-16-36(30)46(42)2)24-26-40-44-34-14-6-10-18-38(34)48-40/h3-26H,1-2H3
InChIKeyFVLIKPCJKSQMIO-UHFFFAOYSA-N
MW654.86 g/mol
LogP11.56
Rot. Bonds6

About 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole

2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole (PubChem CID 72638879) has the molecular formula C42H30N4S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole
PubChem CID72638879
Molecular FormulaC42H30N4S2
Molecular Weight654.86 g/mol
Exact Mass654.19
IUPAC Name2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole
SMILESCn1c(-c2ccc(-c3c(C=Cc4nc5ccccc5s4)c4ccccc4n3C)cc2)c(C=Cc2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C42H30N4S2/c1-45-35-15-7-3-11-29(35)31(23-25-39-43-33-13-5-9-17-37(33)47-39)41(45)27-19-21-28(22-20-27)42-32(30-12-4-8-16-36(30)46(42)2)24-26-40-44-34-14-6-10-18-38(34)48-40/h3-26H,1-2H3
InChIKeyFVLIKPCJKSQMIO-UHFFFAOYSA-N
XLogP11.56
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

AC 93253
CID 16078948
Cyanines, 9
CID 53249066
3-Ethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1,3-benzothiazol-3-ium
CID 2859122
AC-93253 iodide
CID 2255545
1-Methyl-2-(2-((1-methylnaphtho[1,2-d]thiazol-2(1H)-ylidene)methyl)but-1-en-1-yl)naphtho[1,2-d]thiazol-1-ium
CID 5939649
(1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene
CID 54581735
N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395066
4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 57399673
3-ethyl-2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 145968256
2,8-Bis(9H-carbazol-9-yl)dibenzothiophene
CID 59348313
(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride
CID 45266425
(1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide
CID 53249065

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole (CID 72638879) is 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole is Cn1c(-c2ccc(-c3c(C=Cc4nc5ccccc5s4)c4ccccc4n3C)cc2)c(C=Cc2nc3ccccc3s2)c2ccccc21.
What is the InChIKey of 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole?
The InChIKey is FVLIKPCJKSQMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4S2/c1-45-35-15-7-3-11-29(35)31(23-25-39-43-33-13-5-9-17-37(33)47-39)41(45)27-19-21-28(22-20-27)42-32(30-12-4-8-16-36(30)46(42)2)24-26-40-44-34-14-6-10-18-38(34)48-40/h3-26H,1-2H3.
What are the key properties of 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole?
2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole has a molecular weight of 654.86 g/mol, XLogP of 11.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylindol-2-yl]phenyl]-1-methylindol-3-yl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 72638879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).