(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide

C16H9N5S — CID 8007555

IUPAC(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N/Nc1ccc(C#N)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H9N5S/c17-9-11-5-7-12(8-6-11)20-21-14(10-18)16-19-13-3-1-2-4-15(13)22-16/h1-8,20H/b21-14-
InChIKeyFIXYJQTXVRRUHG-STZFKDTASA-N
MW303.35 g/mol
LogP3.51
Rot. Bonds3

About (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide

(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide (PubChem CID 8007555) has the molecular formula C16H9N5S and a molecular weight of 303.35 g/mol. Its IUPAC name is (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
PubChem CID8007555
Molecular FormulaC16H9N5S
Molecular Weight303.35 g/mol
Exact Mass303.06
IUPAC Name(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N/Nc1ccc(C#N)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H9N5S/c17-9-11-5-7-12(8-6-11)20-21-14(10-18)16-19-13-3-1-2-4-15(13)22-16/h1-8,20H/b21-14-
InChIKeyFIXYJQTXVRRUHG-STZFKDTASA-N
XLogP3.51
TPSA84.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
CID 2753523
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4047484
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6262224
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339731
N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4190748
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The IUPAC name of (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide (CID 8007555) is (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide is N#C/C(=N/Nc1ccc(C#N)cc1)c1nc2ccccc2s1.
What is the InChIKey of (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The InChIKey is FIXYJQTXVRRUHG-STZFKDTASA-N. The full InChI is InChI=1S/C16H9N5S/c17-9-11-5-7-12(8-6-11)20-21-14(10-18)16-19-13-3-1-2-4-15(13)22-16/h1-8,20H/b21-14-.
What are the key properties of (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide has a molecular weight of 303.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 8007555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).