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

C19H14N6S — CID 11353763

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccncc2)n1
InChIInChI=1S/C19H14N6S/c20-11-14(18-24-16-3-1-2-4-17(16)26-18)15-7-10-22-19(25-15)23-12-13-5-8-21-9-6-13/h1-10,24H,12H2,(H,22,23,25)/b18-14+
InChIKeyNOGTXAOWPCAFHN-NBVRZTHBSA-N
MW358.43 g/mol
LogP3.89
Rot. Bonds4

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

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 11353763) has the molecular formula C19H14N6S and a molecular weight of 358.43 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID11353763
Molecular FormulaC19H14N6S
Molecular Weight358.43 g/mol
Exact Mass358.10
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccncc2)n1
InChIInChI=1S/C19H14N6S/c20-11-14(18-24-16-3-1-2-4-17(16)26-18)15-7-10-22-19(25-15)23-12-13-5-8-21-9-6-13/h1-10,24H,12H2,(H,22,23,25)/b18-14+
InChIKeyNOGTXAOWPCAFHN-NBVRZTHBSA-N
XLogP3.89
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CID 10109823
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 36
CID 6539301
2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
CID 11422035
2-(Benzo[d]thiazol-2-yl)-2-(2-(methylamino)pyrimidin-4-yl)acetonitrile
CID 9814292
(Z)-2-(Benzo[d]thiazol-2(3H)-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 11277640
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 11422034
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile
CID 11444688
2-[3-(Azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
CID 158555063
4-[(6-Aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile
CID 84973120
(2S)-1,3-benzothiazol-2-yl(2-((2-pyridin-3-ylethyl)amino)pyrimidin-4-yl)ethanenitrile
CID 46937117
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 11157555
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile
CID 11163160

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile (CID 11353763) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccncc2)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is NOGTXAOWPCAFHN-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H14N6S/c20-11-14(18-24-16-3-1-2-4-17(16)26-18)15-7-10-22-19(25-15)23-12-13-5-8-21-9-6-13/h1-10,24H,12H2,(H,22,23,25)/b18-14+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 358.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11353763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).