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

C19H13N3OS — CID 71457870

IUPAC(2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
SMILESCOc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12
InChIInChI=1S/C19H13N3OS/c1-23-15-7-8-17-18(12-15)24-19-21-16(13-5-3-2-4-6-13)11-14(9-10-20)22(17)19/h2-9,11-12H,1H3/b14-9+
InChIKeyHYCBLXCSWDXOFK-NTEUORMPSA-N
MW331.40 g/mol
LogP4.43
Rot. Bonds2

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

(2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile (PubChem CID 71457870) has the molecular formula C19H13N3OS and a molecular weight of 331.40 g/mol. Its IUPAC name is (2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
PubChem CID71457870
Molecular FormulaC19H13N3OS
Molecular Weight331.40 g/mol
Exact Mass331.08
IUPAC Name(2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
SMILESCOc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12
InChIInChI=1S/C19H13N3OS/c1-23-15-7-8-17-18(12-15)24-19-21-16(13-5-3-2-4-6-13)11-14(9-10-20)22(17)19/h2-9,11-12H,1H3/b14-9+
InChIKeyHYCBLXCSWDXOFK-NTEUORMPSA-N
XLogP4.43
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.43
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-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile (CID 71457870) is (2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile is COc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12.
What is the InChIKey of (2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The InChIKey is HYCBLXCSWDXOFK-NTEUORMPSA-N. The full InChI is InChI=1S/C19H13N3OS/c1-23-15-7-8-17-18(12-15)24-19-21-16(13-5-3-2-4-6-13)11-14(9-10-20)22(17)19/h2-9,11-12H,1H3/b14-9+.
What are the key properties of (2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
(2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile has a molecular weight of 331.40 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile is sourced from PubChem (CID 71457870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).