(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile

C16H10Cl2N2S — CID 70533275

IUPAC(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile
SMILESN#C/C(=C1\CSc2ccccc2N1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2S/c17-12-6-5-10(7-13(12)18)11(8-19)15-9-21-16-4-2-1-3-14(16)20-15/h1-7,20H,9H2/b15-11-
InChIKeyVGOJGGPUTZSJIA-PTNGSMBKSA-N
MW333.24 g/mol
LogP5.45
Rot. Bonds1

About (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile

(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile (PubChem CID 70533275) has the molecular formula C16H10Cl2N2S and a molecular weight of 333.24 g/mol. Its IUPAC name is (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile
PubChem CID70533275
Molecular FormulaC16H10Cl2N2S
Molecular Weight333.24 g/mol
Exact Mass331.99
IUPAC Name(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile
SMILESN#C/C(=C1\CSc2ccccc2N1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2S/c17-12-6-5-10(7-13(12)18)11(8-19)15-9-21-16-4-2-1-3-14(16)20-15/h1-7,20H,9H2/b15-11-
InChIKeyVGOJGGPUTZSJIA-PTNGSMBKSA-N
XLogP5.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.24
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile?
The IUPAC name of (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile (CID 70533275) is (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile.
What is the SMILES notation for (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile?
The canonical SMILES for (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile is N#C/C(=C1\CSc2ccccc2N1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile?
The InChIKey is VGOJGGPUTZSJIA-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H10Cl2N2S/c17-12-6-5-10(7-13(12)18)11(8-19)15-9-21-16-4-2-1-3-14(16)20-15/h1-7,20H,9H2/b15-11-.
What are the key properties of (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile?
(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile has a molecular weight of 333.24 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile is sourced from PubChem (CID 70533275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).