(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)

C22H20F6N6O4S — CID 11273200

About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 11273200) has the molecular formula C22H20F6N6O4S and a molecular weight of 578.50 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 11273200
• Molecular Formula: C22H20F6N6O4S
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.12
• IUPAC Name: (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(c2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H18N6S.2C2HF3O2/c1-23-8-10-24(11-9-23)18-20-7-6-14(22-18)13(12-19)17-21-15-4-2-3-5-16(15)25-17;2*3-2(4,5)1(6)7/h2-7,21H,8-11H2,1H3;2*(H,6,7)/b17-13+
• InChIKey: KQEZCYWPULNXBP-ZEIDDFDZSA-N
• XLogP: 3.90
• TPSA: 142.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) (CID 11273200) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) is CN1CCN(c2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KQEZCYWPULNXBP-ZEIDDFDZSA-N. The full InChI is InChI=1S/C18H18N6S.2C2HF3O2/c1-23-8-10-24(11-9-23)18-20-7-6-14(22-18)13(12-19)17-21-15-4-2-3-5-16(15)25-17;2*3-2(4,5)1(6)7/h2-7,21H,8-11H2,1H3;2*(H,6,7)/b17-13+;;.

What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.50 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11273200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).