(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile

C21H16FN5S — CID 11417884

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccc2F)n1
InChIInChI=1S/C21H16FN5S/c22-16-6-2-1-5-14(16)9-11-24-21-25-12-10-17(27-21)15(13-23)20-26-18-7-3-4-8-19(18)28-20/h1-8,10,12,26H,9,11H2,(H,24,25,27)/b20-15+
InChIKeyQLZYSIRCTUYJKI-HMMYKYKNSA-N
MW389.46 g/mol
LogP4.68
Rot. Bonds5

About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 11417884) has the molecular formula C21H16FN5S and a molecular weight of 389.46 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile
PubChem CID11417884
Molecular FormulaC21H16FN5S
Molecular Weight389.46 g/mol
Exact Mass389.11
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccc2F)n1
InChIInChI=1S/C21H16FN5S/c22-16-6-2-1-5-14(16)9-11-24-21-25-12-10-17(27-21)15(13-23)20-26-18-7-3-4-8-19(18)28-20/h1-8,10,12,26H,9,11H2,(H,24,25,27)/b20-15+
InChIKeyQLZYSIRCTUYJKI-HMMYKYKNSA-N
XLogP4.68
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile (CID 11417884) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccc2F)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is QLZYSIRCTUYJKI-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H16FN5S/c22-16-6-2-1-5-14(16)9-11-24-21-25-12-10-17(27-21)15(13-23)20-26-18-7-3-4-8-19(18)28-20/h1-8,10,12,26H,9,11H2,(H,24,25,27)/b20-15+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 389.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11417884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).