5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)

C69H49N11S8 — CID 158269916

IUPAC5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)
SMILESCc1cc(C#N)c(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1cc(C)c2nc(-c3ccc(N=C=S)cc3)sc2c1C.Cc1cc(C)c2nc(-c3ccc(N=C=S)cc3)sc2c1C.[C-]#[N+]c1c(C#N)c(C)c2sc(-c3ccc(N=C=S)cc3)nc2c1C
InChIInChI=1S/C18H10N4S2.C17H11N3S2.2C17H14N2S2/c1-10-14(8-19)15(20-3)11(2)16-17(10)24-18(22-16)12-4-6-13(7-5-12)21-9-23;1-10-7-13(8-18)11(2)16-15(10)20-17(22-16)12-3-5-14(6-4-12)19-9-21;2*1-10-8-11(2)15-16(12(10)3)21-17(19-15)13-4-6-14(7-5-13)18-9-20/h4-7H,1-2H3;3-7H,1-2H3;2*4-8H,1-3H3
InChIKeyGIXCFZRSXDOWIK-UHFFFAOYSA-N
MW1288.76 g/mol
LogP22.17
Rot. Bonds8

About 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)

5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole) (PubChem CID 158269916) has the molecular formula C69H49N11S8 and a molecular weight of 1288.76 g/mol. Its IUPAC name is 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole).

Molecular Properties

Compound Name5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)
PubChem CID158269916
Molecular FormulaC69H49N11S8
Molecular Weight1288.76 g/mol
Exact Mass1287.19
IUPAC Name5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)
SMILESCc1cc(C#N)c(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1cc(C)c2nc(-c3ccc(N=C=S)cc3)sc2c1C.Cc1cc(C)c2nc(-c3ccc(N=C=S)cc3)sc2c1C.[C-]#[N+]c1c(C#N)c(C)c2sc(-c3ccc(N=C=S)cc3)nc2c1C
InChIInChI=1S/C18H10N4S2.C17H11N3S2.2C17H14N2S2/c1-10-14(8-19)15(20-3)11(2)16-17(10)24-18(22-16)12-4-6-13(7-5-12)21-9-23;1-10-7-13(8-18)11(2)16-15(10)20-17(22-16)12-3-5-14(6-4-12)19-9-21;2*1-10-8-11(2)15-16(12(10)3)21-17(19-15)13-4-6-14(7-5-13)18-9-20/h4-7H,1-2H3;3-7H,1-2H3;2*4-8H,1-3H3
InChIKeyGIXCFZRSXDOWIK-UHFFFAOYSA-N
XLogP22.17
TPSA152.94 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.76
LogP ≤ 522.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole) with MolForge

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Related Compounds

2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine
CID 159961337
4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile
CID 59700396
2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole
CID 135196378
6-isocyano-2,7-dimethylphenazine-1-carbonitrile
CID 159762844
3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461
6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile
CID 123605309
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
CID 140705080
5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile
CID 11321416
8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile
CID 158905195
N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 165009755
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
CID 126501624

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)?
The IUPAC name of 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole) (CID 158269916) is 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole).
What is the SMILES notation for 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)?
The canonical SMILES for 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole) is Cc1cc(C#N)c(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1cc(C)c2nc(-c3ccc(N=C=S)cc3)sc2c1C.Cc1cc(C)c2nc(-c3ccc(N=C=S)cc3)sc2c1C.[C-]#[N+]c1c(C#N)c(C)c2sc(-c3ccc(N=C=S)cc3)nc2c1C.
What is the InChIKey of 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)?
The InChIKey is GIXCFZRSXDOWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4S2.C17H11N3S2.2C17H14N2S2/c1-10-14(8-19)15(20-3)11(2)16-17(10)24-18(22-16)12-4-6-13(7-5-12)21-9-23;1-10-7-13(8-18)11(2)16-15(10)20-17(22-16)12-3-5-14(6-4-12)19-9-21;2*1-10-8-11(2)15-16(12(10)3)21-17(19-15)13-4-6-14(7-5-13)18-9-20/h4-7H,1-2H3;3-7H,1-2H3;2*4-8H,1-3H3.
What are the key properties of 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)?
5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole) has a molecular weight of 1288.76 g/mol, XLogP of 22.17, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole) is sourced from PubChem (CID 158269916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).