1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone

C19H15ClN2OS — CID 122190866

IUPAC1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1Cl
InChIInChI=1S/C19H15ClN2OS/c1-11-17(12(2)23)18(13-7-3-4-8-14(13)20)22-15-9-5-6-10-16(15)24-19(22)21-11/h3-10,18H,1-2H3
InChIKeyJUDOXZAMFBUSFU-UHFFFAOYSA-N
MW354.86 g/mol
LogP5.23
Rot. Bonds2

About 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone

1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone (PubChem CID 122190866) has the molecular formula C19H15ClN2OS and a molecular weight of 354.86 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
PubChem CID122190866
Molecular FormulaC19H15ClN2OS
Molecular Weight354.86 g/mol
Exact Mass354.06
IUPAC Name1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1Cl
InChIInChI=1S/C19H15ClN2OS/c1-11-17(12(2)23)18(13-7-3-4-8-14(13)20)22-15-9-5-6-10-16(15)24-19(22)21-11/h3-10,18H,1-2H3
InChIKeyJUDOXZAMFBUSFU-UHFFFAOYSA-N
XLogP5.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.86
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone (CID 122190866) is 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone is CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1Cl.
What is the InChIKey of 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The InChIKey is JUDOXZAMFBUSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2OS/c1-11-17(12(2)23)18(13-7-3-4-8-14(13)20)22-15-9-5-6-10-16(15)24-19(22)21-11/h3-10,18H,1-2H3.
What are the key properties of 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone has a molecular weight of 354.86 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone is sourced from PubChem (CID 122190866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).