1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile

C19H12F3N3OS — CID 5159109

IUPAC1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)C(C#N)=C3Sc4ccccc4N32)cc1
InChIInChI=1S/C19H12F3N3OS/c1-11-6-8-12(9-7-11)18(19(20,21)22)24-16(26)13(10-23)17-25(18)14-4-2-3-5-15(14)27-17/h2-9H,1H3,(H,24,26)
InChIKeySHZDZFPCRMJZBZ-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.19
Rot. Bonds1

About 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile

1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile (PubChem CID 5159109) has the molecular formula C19H12F3N3OS and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile
PubChem CID5159109
Molecular FormulaC19H12F3N3OS
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)C(C#N)=C3Sc4ccccc4N32)cc1
InChIInChI=1S/C19H12F3N3OS/c1-11-6-8-12(9-7-11)18(19(20,21)22)24-16(26)13(10-23)17-25(18)14-4-2-3-5-15(14)27-17/h2-9H,1H3,(H,24,26)
InChIKeySHZDZFPCRMJZBZ-UHFFFAOYSA-N
XLogP4.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile (CID 5159109) is 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile is Cc1ccc(C2(C(F)(F)F)NC(=O)C(C#N)=C3Sc4ccccc4N32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile?
The InChIKey is SHZDZFPCRMJZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3OS/c1-11-6-8-12(9-7-11)18(19(20,21)22)24-16(26)13(10-23)17-25(18)14-4-2-3-5-15(14)27-17/h2-9H,1H3,(H,24,26).
What are the key properties of 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile?
1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile has a molecular weight of 387.39 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carbonitrile is sourced from PubChem (CID 5159109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).