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

C21H20N2O2S — CID 122190932

IUPAC1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(OC)cc1
InChIInChI=1S/C21H20N2O2S/c1-4-17(24)19-13(2)22-21-23(16-7-5-6-8-18(16)26-21)20(19)14-9-11-15(25-3)12-10-14/h5-12,20H,4H2,1-3H3
InChIKeyJHXLSEUGSAVNSQ-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.97
Rot. Bonds4

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

1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (PubChem CID 122190932) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
PubChem CID122190932
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(OC)cc1
InChIInChI=1S/C21H20N2O2S/c1-4-17(24)19-13(2)22-21-23(16-7-5-6-8-18(16)26-21)20(19)14-9-11-15(25-3)12-10-14/h5-12,20H,4H2,1-3H3
InChIKeyJHXLSEUGSAVNSQ-UHFFFAOYSA-N
XLogP4.97
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (CID 122190932) is 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(OC)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The InChIKey is JHXLSEUGSAVNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-4-17(24)19-13(2)22-21-23(16-7-5-6-8-18(16)26-21)20(19)14-9-11-15(25-3)12-10-14/h5-12,20H,4H2,1-3H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one has a molecular weight of 364.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is sourced from PubChem (CID 122190932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).