[2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate

C33H38N6O3S2 — CID 89082520

IUPAC[2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Cc1c2c(c(OC(=O)C(CC)CCCC)c3c1N(C)C(=C(C#N)C#N)S3)N(C)C(=C(C#N)C#N)S2
InChIInChI=1S/C33H38N6O3S2/c1-7-11-13-20(9-3)25(40)15-24-26-30(44-31(38(26)5)22(16-34)17-35)28(42-33(41)21(10-4)14-12-8-2)27-29(24)43-32(39(27)6)23(18-36)19-37/h20-21H,7-15H2,1-6H3
InChIKeyORMWDJNGBRVXIW-UHFFFAOYSA-N
MW630.84 g/mol
LogP7.74
Rot. Bonds13

About [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate

[2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate (PubChem CID 89082520) has the molecular formula C33H38N6O3S2 and a molecular weight of 630.84 g/mol. Its IUPAC name is [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate
PubChem CID89082520
Molecular FormulaC33H38N6O3S2
Molecular Weight630.84 g/mol
Exact Mass630.24
IUPAC Name[2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Cc1c2c(c(OC(=O)C(CC)CCCC)c3c1N(C)C(=C(C#N)C#N)S3)N(C)C(=C(C#N)C#N)S2
InChIInChI=1S/C33H38N6O3S2/c1-7-11-13-20(9-3)25(40)15-24-26-30(44-31(38(26)5)22(16-34)17-35)28(42-33(41)21(10-4)14-12-8-2)27-29(24)43-32(39(27)6)23(18-36)19-37/h20-21H,7-15H2,1-6H3
InChIKeyORMWDJNGBRVXIW-UHFFFAOYSA-N
XLogP7.74
TPSA145.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 168852365
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635
[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 58176373
[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
CID 168852408
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide
CID 88895875
5-ethylpentadecan-6-one
CID 114966402
phenyl 2-ethylhexanoate
CID 11106897
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate?
The IUPAC name of [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate (CID 89082520) is [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate.
What is the SMILES notation for [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate?
The canonical SMILES for [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Cc1c2c(c(OC(=O)C(CC)CCCC)c3c1N(C)C(=C(C#N)C#N)S3)N(C)C(=C(C#N)C#N)S2.
What is the InChIKey of [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate?
The InChIKey is ORMWDJNGBRVXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3S2/c1-7-11-13-20(9-3)25(40)15-24-26-30(44-31(38(26)5)22(16-34)17-35)28(42-33(41)21(10-4)14-12-8-2)27-29(24)43-32(39(27)6)23(18-36)19-37/h20-21H,7-15H2,1-6H3.
What are the key properties of [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate?
[2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate has a molecular weight of 630.84 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate is sourced from PubChem (CID 89082520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).