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

C19H13N3S — CID 71457869

IUPAC(2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
SMILESCc1ccc(C2=C/C(=C\C#N)N3C(=N2)Sc2ccccc23)cc1
InChIInChI=1S/C19H13N3S/c1-13-6-8-14(9-7-13)16-12-15(10-11-20)22-17-4-2-3-5-18(17)23-19(22)21-16/h2-10,12H,1H3/b15-10+
InChIKeyISBONGPRSZGVKV-XNTDXEJSSA-N
MW315.40 g/mol
LogP4.73
Rot. Bonds1

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

(2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile (PubChem CID 71457869) has the molecular formula C19H13N3S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
PubChem CID71457869
Molecular FormulaC19H13N3S
Molecular Weight315.40 g/mol
Exact Mass315.08
IUPAC Name(2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
SMILESCc1ccc(C2=C/C(=C\C#N)N3C(=N2)Sc2ccccc23)cc1
InChIInChI=1S/C19H13N3S/c1-13-6-8-14(9-7-13)16-12-15(10-11-20)22-17-4-2-3-5-18(17)23-19(22)21-16/h2-10,12H,1H3/b15-10+
InChIKeyISBONGPRSZGVKV-XNTDXEJSSA-N
XLogP4.73
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.73
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-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile (CID 71457869) is (2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile is Cc1ccc(C2=C/C(=C\C#N)N3C(=N2)Sc2ccccc23)cc1.
What is the InChIKey of (2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The InChIKey is ISBONGPRSZGVKV-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H13N3S/c1-13-6-8-14(9-7-13)16-12-15(10-11-20)22-17-4-2-3-5-18(17)23-19(22)21-16/h2-10,12H,1H3/b15-10+.
What are the key properties of (2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
(2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile has a molecular weight of 315.40 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(4-methylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile is sourced from PubChem (CID 71457869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).