1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide

C22H10N6S3 — CID 165019326

IUPAC1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide
SMILES[C-]#[N+]/C(C#N)=N/c1ccc(-c2cc3c(s2)c2sc4ccccc4c2n3C)c2nsnc12
InChIInChI=1S/C22H10N6S3/c1-24-17(10-23)25-13-8-7-11(18-19(13)27-31-26-18)16-9-14-21(30-16)22-20(28(14)2)12-5-3-4-6-15(12)29-22/h3-9H,2H3/b25-17+
InChIKeyMCFANIATHPKIHY-KOEQRZSOSA-N
MW454.57 g/mol
LogP6.75
Rot. Bonds2

About 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide

1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide (PubChem CID 165019326) has the molecular formula C22H10N6S3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide.

Molecular Properties

Compound Name1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide
PubChem CID165019326
Molecular FormulaC22H10N6S3
Molecular Weight454.57 g/mol
Exact Mass454.01
IUPAC Name1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide
SMILES[C-]#[N+]/C(C#N)=N/c1ccc(-c2cc3c(s2)c2sc4ccccc4c2n3C)c2nsnc12
InChIInChI=1S/C22H10N6S3/c1-24-17(10-23)25-13-8-7-11(18-19(13)27-31-26-18)16-9-14-21(30-16)22-20(28(14)2)12-5-3-4-6-15(12)29-22/h3-9H,2H3/b25-17+
InChIKeyMCFANIATHPKIHY-KOEQRZSOSA-N
XLogP6.75
TPSA71.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-isocyano-N-[5-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide
CID 165019327
1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile
CID 164949791
3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
CID 164969579
5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
CID 165017945
N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164987281
1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide
CID 164759236
10-methyl-2-(10-methyl-[1]benzothiolo[3,2-b]indol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 118530651
N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 165086832
N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide
CID 164974234
2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
CID 165013300
2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
CID 164991438
(Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
CID 153289523

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide?
The IUPAC name of 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide (CID 165019326) is 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide.
What is the SMILES notation for 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide?
The canonical SMILES for 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide is [C-]#[N+]/C(C#N)=N/c1ccc(-c2cc3c(s2)c2sc4ccccc4c2n3C)c2nsnc12.
What is the InChIKey of 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide?
The InChIKey is MCFANIATHPKIHY-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H10N6S3/c1-24-17(10-23)25-13-8-7-11(18-19(13)27-31-26-18)16-9-14-21(30-16)22-20(28(14)2)12-5-3-4-6-15(12)29-22/h3-9H,2H3/b25-17+.
What are the key properties of 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide?
1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide has a molecular weight of 454.57 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide is sourced from PubChem (CID 165019326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).