(2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide

C18H13ClN6S — CID 135482844

IUPAC(2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1nc(/C(C#N)=N/Nc2ccc(Cl)cc2)sc1/N=N/c1ccccc1
InChIInChI=1S/C18H13ClN6S/c1-12-17(25-23-14-5-3-2-4-6-14)26-18(21-12)16(11-20)24-22-15-9-7-13(19)8-10-15/h2-10,22H,1H3/b24-16+,25-23+
InChIKeyQOBOSTCUKSCXSH-HWFUBKEOSA-N
MW380.86 g/mol
LogP5.86
Rot. Bonds5

About (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide

(2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 135482844) has the molecular formula C18H13ClN6S and a molecular weight of 380.86 g/mol. Its IUPAC name is (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID135482844
Molecular FormulaC18H13ClN6S
Molecular Weight380.86 g/mol
Exact Mass380.06
IUPAC Name(2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1nc(/C(C#N)=N/Nc2ccc(Cl)cc2)sc1/N=N/c1ccccc1
InChIInChI=1S/C18H13ClN6S/c1-12-17(25-23-14-5-3-2-4-6-14)26-18(21-12)16(11-20)24-22-15-9-7-13(19)8-10-15/h2-10,22H,1H3/b24-16+,25-23+
InChIKeyQOBOSTCUKSCXSH-HWFUBKEOSA-N
XLogP5.86
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.86
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide (CID 135482844) is (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide is Cc1nc(/C(C#N)=N/Nc2ccc(Cl)cc2)sc1/N=N/c1ccccc1.
What is the InChIKey of (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is QOBOSTCUKSCXSH-HWFUBKEOSA-N. The full InChI is InChI=1S/C18H13ClN6S/c1-12-17(25-23-14-5-3-2-4-6-14)26-18(21-12)16(11-20)24-22-15-9-7-13(19)8-10-15/h2-10,22H,1H3/b24-16+,25-23+.
What are the key properties of (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide?
(2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 380.86 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 135482844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).