(2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile

C19H12FN3OS — CID 71456069

IUPAC(2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
SMILESCOc1ccc2c(c1)SC1=NC(c3ccc(F)cc3)=C/C(=C\C#N)N12
InChIInChI=1S/C19H12FN3OS/c1-24-15-6-7-17-18(11-15)25-19-22-16(10-14(8-9-21)23(17)19)12-2-4-13(20)5-3-12/h2-8,10-11H,1H3/b14-8+
InChIKeyVUDMBPQBPCDMCT-RIYZIHGNSA-N
MW349.39 g/mol
LogP4.56
Rot. Bonds2

About (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile

(2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile (PubChem CID 71456069) has the molecular formula C19H12FN3OS and a molecular weight of 349.39 g/mol. Its IUPAC name is (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
PubChem CID71456069
Molecular FormulaC19H12FN3OS
Molecular Weight349.39 g/mol
Exact Mass349.07
IUPAC Name(2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
SMILESCOc1ccc2c(c1)SC1=NC(c3ccc(F)cc3)=C/C(=C\C#N)N12
InChIInChI=1S/C19H12FN3OS/c1-24-15-6-7-17-18(11-15)25-19-22-16(10-14(8-9-21)23(17)19)12-2-4-13(20)5-3-12/h2-8,10-11H,1H3/b14-8+
InChIKeyVUDMBPQBPCDMCT-RIYZIHGNSA-N
XLogP4.56
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile (CID 71456069) is (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile is COc1ccc2c(c1)SC1=NC(c3ccc(F)cc3)=C/C(=C\C#N)N12.
What is the InChIKey of (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
The InChIKey is VUDMBPQBPCDMCT-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H12FN3OS/c1-24-15-6-7-17-18(11-15)25-19-22-16(10-14(8-9-21)23(17)19)12-2-4-13(20)5-3-12/h2-8,10-11H,1H3/b14-8+.
What are the key properties of (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile?
(2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile has a molecular weight of 349.39 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(4-fluorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile is sourced from PubChem (CID 71456069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).