(E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide

C16H13N3OS — CID 875659

IUPAC(E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide
SMILESCc1ccc2nsnc2c1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H13N3OS/c1-11-7-9-13-16(19-21-18-13)15(11)17-14(20)10-8-12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)/b10-8+
InChIKeyVSVACYKFDYSDRZ-CSKARUKUSA-N
MW295.37 g/mol
LogP3.65
Rot. Bonds3

About (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide

(E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide (PubChem CID 875659) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide
PubChem CID875659
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name(E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide
SMILESCc1ccc2nsnc2c1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H13N3OS/c1-11-7-9-13-16(19-21-18-13)15(11)17-14(20)10-8-12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)/b10-8+
InChIKeyVSVACYKFDYSDRZ-CSKARUKUSA-N
XLogP3.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide (CID 875659) is (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide is Cc1ccc2nsnc2c1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide?
The InChIKey is VSVACYKFDYSDRZ-CSKARUKUSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-11-7-9-13-16(19-21-18-13)15(11)17-14(20)10-8-12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)/b10-8+.
What are the key properties of (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide?
(E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide has a molecular weight of 295.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 875659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).