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

C23H15N3OS — CID 71459783

IUPAC(2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
SMILESCOc1ccc2c(c1)SC1=NC(c3ccc4ccccc4c3)=C/C(=C\C#N)N12
InChIInChI=1S/C23H15N3OS/c1-27-19-8-9-21-22(14-19)28-23-25-20(13-18(10-11-24)26(21)23)17-7-6-15-4-2-3-5-16(15)12-17/h2-10,12-14H,1H3/b18-10+
InChIKeyCPSOIMPBKDWRHG-VCHYOVAHSA-N
MW381.46 g/mol
LogP5.58
Rot. Bonds2

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

(2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile (PubChem CID 71459783) has the molecular formula C23H15N3OS and a molecular weight of 381.46 g/mol. Its IUPAC name is (2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
PubChem CID71459783
Molecular FormulaC23H15N3OS
Molecular Weight381.46 g/mol
Exact Mass381.09
IUPAC Name(2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
SMILESCOc1ccc2c(c1)SC1=NC(c3ccc4ccccc4c3)=C/C(=C\C#N)N12
InChIInChI=1S/C23H15N3OS/c1-27-19-8-9-21-22(14-19)28-23-25-20(13-18(10-11-24)26(21)23)17-7-6-15-4-2-3-5-16(15)12-17/h2-10,12-14H,1H3/b18-10+
InChIKeyCPSOIMPBKDWRHG-VCHYOVAHSA-N
XLogP5.58
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.58
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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Related Compounds

2-hydroxy-3-mesityl-8-methoxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135401404
(2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
CID 71456069
(2E)-2-(8-methoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
CID 71457870
(2E)-2-(8-ethoxy-2-phenylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile
CID 71459784
(2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
CID 71463239
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 3533867
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4112516
(Z)-N-(6-methoxy-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)-2-(naphthalen-1-yl)acetamide
CID 4581675
8-Methoxy-3-(2,4,6-trimethylphenyl)pyrimido[2,1-b][1,3]benzothiazole-2,4-dione
CID 145918749
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 3438719
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 3448074
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 3518141

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile (CID 71459783) is (2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile is COc1ccc2c(c1)SC1=NC(c3ccc4ccccc4c3)=C/C(=C\C#N)N12.
What is the InChIKey of (2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
The InChIKey is CPSOIMPBKDWRHG-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H15N3OS/c1-27-19-8-9-21-22(14-19)28-23-25-20(13-18(10-11-24)26(21)23)17-7-6-15-4-2-3-5-16(15)12-17/h2-10,12-14H,1H3/b18-10+.
What are the key properties of (2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile?
(2E)-2-(8-methoxy-2-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile has a molecular weight of 381.46 g/mol, XLogP of 5.58, 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-naphthalen-2-ylpyrimido[2,1-b][1,3]benzothiazol-4-ylidene)acetonitrile is sourced from PubChem (CID 71459783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).