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

C20H16N6S — CID 6419762

IUPAC(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1\Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIInChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26)/b19-15-
InChIKeyAVLYNJZZQYEFEA-CYVLTUHYSA-N
MW372.46 g/mol
LogP3.94
Rot. Bonds5

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

(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 6419762) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID6419762
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1\Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIInChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26)/b19-15-
InChIKeyAVLYNJZZQYEFEA-CYVLTUHYSA-N
XLogP3.94
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.94
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 (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile (CID 6419762) is (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile is N#C/C(=C1\Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1.
What is the InChIKey of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is AVLYNJZZQYEFEA-CYVLTUHYSA-N. The full InChI is InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26)/b19-15-.
What are the key properties of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 372.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 6419762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).