1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one

C20H17FN2OS — CID 122190929

IUPAC1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(F)cc1
InChIInChI=1S/C20H17FN2OS/c1-3-16(24)18-12(2)22-20-23(15-6-4-5-7-17(15)25-20)19(18)13-8-10-14(21)11-9-13/h4-11,19H,3H2,1-2H3
InChIKeyIFSUHMGUQFWOPR-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.10
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one

1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (PubChem CID 122190929) has the molecular formula C20H17FN2OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
PubChem CID122190929
Molecular FormulaC20H17FN2OS
Molecular Weight352.43 g/mol
Exact Mass352.10
IUPAC Name1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(F)cc1
InChIInChI=1S/C20H17FN2OS/c1-3-16(24)18-12(2)22-20-23(15-6-4-5-7-17(15)25-20)19(18)13-8-10-14(21)11-9-13/h4-11,19H,3H2,1-2H3
InChIKeyIFSUHMGUQFWOPR-UHFFFAOYSA-N
XLogP5.10
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (CID 122190929) is 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The InChIKey is IFSUHMGUQFWOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2OS/c1-3-16(24)18-12(2)22-20-23(15-6-4-5-7-17(15)25-20)19(18)13-8-10-14(21)11-9-13/h4-11,19H,3H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one has a molecular weight of 352.43 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is sourced from PubChem (CID 122190929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).