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

C18H10FN3S — CID 71452556

IUPAC(2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
SMILESN#C/C=C1\C=C(c2ccc(F)cc2)N=C2Sc3ccccc3N21
InChIInChI=1S/C18H10FN3S/c19-13-7-5-12(6-8-13)15-11-14(9-10-20)22-16-3-1-2-4-17(16)23-18(22)21-15/h1-9,11H/b14-9+
InChIKeyNPTQZFVINJHZGF-NTEUORMPSA-N
MW319.36 g/mol
LogP4.56
Rot. Bonds1

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

(2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile (PubChem CID 71452556) has the molecular formula C18H10FN3S and a molecular weight of 319.36 g/mol. Its IUPAC name is (2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
PubChem CID71452556
Molecular FormulaC18H10FN3S
Molecular Weight319.36 g/mol
Exact Mass319.06
IUPAC Name(2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
SMILESN#C/C=C1\C=C(c2ccc(F)cc2)N=C2Sc3ccccc3N21
InChIInChI=1S/C18H10FN3S/c19-13-7-5-12(6-8-13)15-11-14(9-10-20)22-16-3-1-2-4-17(16)23-18(22)21-15/h1-9,11H/b14-9+
InChIKeyNPTQZFVINJHZGF-NTEUORMPSA-N
XLogP4.56
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.56
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-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile (CID 71452556) is (2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile is N#C/C=C1\C=C(c2ccc(F)cc2)N=C2Sc3ccccc3N21.
What is the InChIKey of (2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The InChIKey is NPTQZFVINJHZGF-NTEUORMPSA-N. The full InChI is InChI=1S/C18H10FN3S/c19-13-7-5-12(6-8-13)15-11-14(9-10-20)22-16-3-1-2-4-17(16)23-18(22)21-15/h1-9,11H/b14-9+.
What are the key properties of (2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
(2E)-2-[2-(4-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile has a molecular weight of 319.36 g/mol, XLogP of 4.56, 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-fluorophenyl)pyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile is sourced from PubChem (CID 71452556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).