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

C18H11N3S — CID 71452555

IUPAC(2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
SMILESN#C/C=C1\C=C(c2ccccc2)N=C2Sc3ccccc3N21
InChIInChI=1S/C18H11N3S/c19-11-10-14-12-15(13-6-2-1-3-7-13)20-18-21(14)16-8-4-5-9-17(16)22-18/h1-10,12H/b14-10+
InChIKeyCYMAADFHFNZTMW-GXDHUFHOSA-N
MW301.37 g/mol
LogP4.42
Rot. Bonds1

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

(2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile (PubChem CID 71452555) has the molecular formula C18H11N3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
PubChem CID71452555
Molecular FormulaC18H11N3S
Molecular Weight301.37 g/mol
Exact Mass301.07
IUPAC Name(2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
SMILESN#C/C=C1\C=C(c2ccccc2)N=C2Sc3ccccc3N21
InChIInChI=1S/C18H11N3S/c19-11-10-14-12-15(13-6-2-1-3-7-13)20-18-21(14)16-8-4-5-9-17(16)22-18/h1-10,12H/b14-10+
InChIKeyCYMAADFHFNZTMW-GXDHUFHOSA-N
XLogP4.42
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile (CID 71452555) is (2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile is N#C/C=C1\C=C(c2ccccc2)N=C2Sc3ccccc3N21.
What is the InChIKey of (2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The InChIKey is CYMAADFHFNZTMW-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H11N3S/c19-11-10-14-12-15(13-6-2-1-3-7-13)20-18-21(14)16-8-4-5-9-17(16)22-18/h1-10,12H/b14-10+.
What are the key properties of (2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
(2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile has a molecular weight of 301.37 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile is sourced from PubChem (CID 71452555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).