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

C24H18F6N6O4S — CID 11422034

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

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 11422034) has the molecular formula C24H18F6N6O4S and a molecular weight of 600.50 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 11422034
• Molecular Formula: C24H18F6N6O4S
• Molecular Weight: 600.50 g/mol
• Exact Mass: 600.10
• IUPAC Name: (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H16N6S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26);2*(H,6,7)/b19-15+
• InChIKey: LSRYQOKRGOFRBD-WTBAQZMLSA-N
• XLogP: 5.20
• TPSA: 161.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
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-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

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

The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1.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-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LSRYQOKRGOFRBD-WTBAQZMLSA-N. The full InChI is InChI=1S/C20H16N6S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26);2*(H,6,7)/b19-15+;;.

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

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 600.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 4 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-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11422034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).