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

C20H15N5S — CID 11340394

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C20H15N5S/c21-12-15(19-24-17-8-4-5-9-18(17)26-19)16-10-11-22-20(25-16)23-13-14-6-2-1-3-7-14/h1-11,24H,13H2,(H,22,23,25)/b19-15+
InChIKeyLZHAOXGGAMNMLT-XDJHFCHBSA-N
MW357.44 g/mol
LogP4.50
Rot. Bonds4

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

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 11340394) has the molecular formula C20H15N5S and a molecular weight of 357.44 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile
PubChem CID11340394
Molecular FormulaC20H15N5S
Molecular Weight357.44 g/mol
Exact Mass357.10
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C20H15N5S/c21-12-15(19-24-17-8-4-5-9-18(17)26-19)16-10-11-22-20(25-16)23-13-14-6-2-1-3-7-14/h1-11,24H,13H2,(H,22,23,25)/b19-15+
InChIKeyLZHAOXGGAMNMLT-XDJHFCHBSA-N
XLogP4.50
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.50
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-(benzylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile (CID 11340394) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccccc2)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is LZHAOXGGAMNMLT-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H15N5S/c21-12-15(19-24-17-8-4-5-9-18(17)26-19)16-10-11-22-20(25-16)23-13-14-6-2-1-3-7-14/h1-11,24H,13H2,(H,22,23,25)/b19-15+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(benzylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 357.44 g/mol, XLogP of 4.50, 4 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-(benzylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11340394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).