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

C20H15N3OS — CID 71463239

IUPAC(2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
SMILESCOc1ccc2c(c1)SC1=NC(c3ccc(C)cc3)=C/C(=C\C#N)N12
InChIInChI=1S/C20H15N3OS/c1-13-3-5-14(6-4-13)17-11-15(9-10-21)23-18-8-7-16(24-2)12-19(18)25-20(23)22-17/h3-9,11-12H,1-2H3/b15-9+
InChIKeyHIZQZAZOQLZBOV-OQLLNIDSSA-N
MW345.43 g/mol
LogP4.73
Rot. Bonds2

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

(2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile (PubChem CID 71463239) has the molecular formula C20H15N3OS and a molecular weight of 345.43 g/mol. Its IUPAC name is (2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
PubChem CID71463239
Molecular FormulaC20H15N3OS
Molecular Weight345.43 g/mol
Exact Mass345.09
IUPAC Name(2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
SMILESCOc1ccc2c(c1)SC1=NC(c3ccc(C)cc3)=C/C(=C\C#N)N12
InChIInChI=1S/C20H15N3OS/c1-13-3-5-14(6-4-13)17-11-15(9-10-21)23-18-8-7-16(24-2)12-19(18)25-20(23)22-17/h3-9,11-12H,1-2H3/b15-9+
InChIKeyHIZQZAZOQLZBOV-OQLLNIDSSA-N
XLogP4.73
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.73
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-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile (CID 71463239) is (2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile is COc1ccc2c(c1)SC1=NC(c3ccc(C)cc3)=C/C(=C\C#N)N12.
What is the InChIKey of (2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The InChIKey is HIZQZAZOQLZBOV-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H15N3OS/c1-13-3-5-14(6-4-13)17-11-15(9-10-21)23-18-8-7-16(24-2)12-19(18)25-20(23)22-17/h3-9,11-12H,1-2H3/b15-9+.
What are the key properties of (2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
(2E)-2-[8-methoxy-2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile has a molecular weight of 345.43 g/mol, XLogP of 4.73, 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-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile is sourced from PubChem (CID 71463239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).