(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid

C19H16F3N5O3S — CID 11385421

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(N2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N5OS.C2HF3O2/c18-11-12(16-20-14-3-1-2-4-15(14)24-16)13-5-6-19-17(21-13)22-7-9-23-10-8-22;3-2(4,5)1(6)7/h1-6,20H,7-10H2;(H,6,7)/b16-12+;
InChIKeyLISOSHLVUHVLMO-CLNHMMGSSA-N
MW451.43 g/mol
LogP3.36
Rot. Bonds2

About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 11385421) has the molecular formula C19H16F3N5O3S and a molecular weight of 451.43 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid
PubChem CID11385421
Molecular FormulaC19H16F3N5O3S
Molecular Weight451.43 g/mol
Exact Mass451.09
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(N2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N5OS.C2HF3O2/c18-11-12(16-20-14-3-1-2-4-15(14)24-16)13-5-6-19-17(21-13)22-7-9-23-10-8-22;3-2(4,5)1(6)7/h1-6,20H,7-10H2;(H,6,7)/b16-12+;
InChIKeyLISOSHLVUHVLMO-CLNHMMGSSA-N
XLogP3.36
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid (CID 11385421) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(N2CCOCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LISOSHLVUHVLMO-CLNHMMGSSA-N. The full InChI is InChI=1S/C17H15N5OS.C2HF3O2/c18-11-12(16-20-14-3-1-2-4-15(14)24-16)13-5-6-19-17(21-13)22-7-9-23-10-8-22;3-2(4,5)1(6)7/h1-6,20H,7-10H2;(H,6,7)/b16-12+;.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 451.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-ylpyrimidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11385421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).