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

C23H17BrF3N5O2S — CID 11410441

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

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 11410441) has the molecular formula C23H17BrF3N5O2S and a molecular weight of 564.39 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 11410441
• Molecular Formula: C23H17BrF3N5O2S
• Molecular Weight: 564.39 g/mol
• Exact Mass: 563.02
• IUPAC Name: (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(Br)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H16BrN5S.C2HF3O2/c22-15-7-5-14(6-8-15)9-11-24-21-25-12-10-17(27-21)16(13-23)20-26-18-3-1-2-4-19(18)28-20;3-2(4,5)1(6)7/h1-8,10,12,26H,9,11H2,(H,24,25,27);(H,6,7)/b20-16+
• InChIKey: NGBWGWQBTDNHKN-QTNJPTFUSA-N
• XLogP: 5.94
• TPSA: 110.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.39
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid (CID 11410441) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(Br)cc2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is NGBWGWQBTDNHKN-QTNJPTFUSA-N. The full InChI is InChI=1S/C21H16BrN5S.C2HF3O2/c22-15-7-5-14(6-8-15)9-11-24-21-25-12-10-17(27-21)16(13-23)20-26-18-3-1-2-4-19(18)28-20;3-2(4,5)1(6)7/h1-8,10,12,26H,9,11H2,(H,24,25,27);(H,6,7)/b20-16+;.

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

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 564.39 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 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-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11410441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).