(2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile

C20H15N3OS — CID 71459784

IUPAC(2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
SMILESCCOc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12
InChIInChI=1S/C20H15N3OS/c1-2-24-16-8-9-18-19(13-16)25-20-22-17(14-6-4-3-5-7-14)12-15(10-11-21)23(18)20/h3-10,12-13H,2H2,1H3/b15-10+
InChIKeyGUVIKSQEMXCQJF-XNTDXEJSSA-N
MW345.43 g/mol
LogP4.82
Rot. Bonds3

About (2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile

(2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile (PubChem CID 71459784) has the molecular formula C20H15N3OS and a molecular weight of 345.43 g/mol. Its IUPAC name is (2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
PubChem CID71459784
Molecular FormulaC20H15N3OS
Molecular Weight345.43 g/mol
Exact Mass345.09
IUPAC Name(2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
SMILESCCOc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12
InChIInChI=1S/C20H15N3OS/c1-2-24-16-8-9-18-19(13-16)25-20-22-17(14-6-4-3-5-7-14)12-15(10-11-21)23(18)20/h3-10,12-13H,2H2,1H3/b15-10+
InChIKeyGUVIKSQEMXCQJF-XNTDXEJSSA-N
XLogP4.82
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile (CID 71459784) is (2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile is CCOc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12.
What is the InChIKey of (2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The InChIKey is GUVIKSQEMXCQJF-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H15N3OS/c1-2-24-16-8-9-18-19(13-16)25-20-22-17(14-6-4-3-5-7-14)12-15(10-11-21)23(18)20/h3-10,12-13H,2H2,1H3/b15-10+.
What are the key properties of (2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
(2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile has a molecular weight of 345.43 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile is sourced from PubChem (CID 71459784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).