4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane

C27H28Cl2N4S2 — CID 156647567

IUPAC4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane
SMILESC=C/N=C/CC=CSCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21.CC
InChIInChI=1S/C25H22Cl2N4S2.C2H6/c1-2-28-9-3-4-10-32-15-16-13-31(25-30-21-8-6-18(27)12-23(21)33-25)14-22-24(16)19-11-17(26)5-7-20(19)29-22;1-2/h2,4-12,16,29H,1,3,13-15H2;1-2H3/b10-4?,28-9+;
InChIKeyAORVDYNPJIQXEW-OMMQHIMLSA-N
MW543.59 g/mol
LogP9.07
Rot. Bonds7

About 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane

4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane (PubChem CID 156647567) has the molecular formula C27H28Cl2N4S2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane.

Molecular Properties

Compound Name4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane
PubChem CID156647567
Molecular FormulaC27H28Cl2N4S2
Molecular Weight543.59 g/mol
Exact Mass542.11
IUPAC Name4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane
SMILESC=C/N=C/CC=CSCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21.CC
InChIInChI=1S/C25H22Cl2N4S2.C2H6/c1-2-28-9-3-4-10-32-15-16-13-31(25-30-21-8-6-18(27)12-23(21)33-25)14-22-24(16)19-11-17(26)5-7-20(19)29-22;1-2/h2,4-12,16,29H,1,3,13-15H2;1-2H3/b10-4?,28-9+;
InChIKeyAORVDYNPJIQXEW-OMMQHIMLSA-N
XLogP9.07
TPSA44.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol
CID 156647547
[6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene
CID 156647564
6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole
CID 155532367
6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide
CID 155519233
propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647566
methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647596
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
6-chloro-2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole
CID 108774137
[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 70727514
(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11674200
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane?
The IUPAC name of 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane (CID 156647567) is 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane.
What is the SMILES notation for 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane?
The canonical SMILES for 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane is C=C/N=C/CC=CSCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21.CC.
What is the InChIKey of 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane?
The InChIKey is AORVDYNPJIQXEW-OMMQHIMLSA-N. The full InChI is InChI=1S/C25H22Cl2N4S2.C2H6/c1-2-28-9-3-4-10-32-15-16-13-31(25-30-21-8-6-18(27)12-23(21)33-25)14-22-24(16)19-11-17(26)5-7-20(19)29-22;1-2/h2,4-12,16,29H,1,3,13-15H2;1-2H3/b10-4?,28-9+;.
What are the key properties of 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane?
4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane has a molecular weight of 543.59 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane is sourced from PubChem (CID 156647567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).