4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one

C16H9ClN2OS — CID 70494305

IUPAC4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one
SMILESO=c1cc(-c2ccc(Cl)cc2)n2c(n1)sc1ccccc12
InChIInChI=1S/C16H9ClN2OS/c17-11-7-5-10(6-8-11)13-9-15(20)18-16-19(13)12-3-1-2-4-14(12)21-16/h1-9H
InChIKeyZYMZSBMPLYWYBB-UHFFFAOYSA-N
MW312.78 g/mol
LogP4.23
Rot. Bonds1

About 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one

4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one (PubChem CID 70494305) has the molecular formula C16H9ClN2OS and a molecular weight of 312.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one
PubChem CID70494305
Molecular FormulaC16H9ClN2OS
Molecular Weight312.78 g/mol
Exact Mass312.01
IUPAC Name4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one
SMILESO=c1cc(-c2ccc(Cl)cc2)n2c(n1)sc1ccccc12
InChIInChI=1S/C16H9ClN2OS/c17-11-7-5-10(6-8-11)13-9-15(20)18-16-19(13)12-3-1-2-4-14(12)21-16/h1-9H
InChIKeyZYMZSBMPLYWYBB-UHFFFAOYSA-N
XLogP4.23
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one?
The IUPAC name of 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one (CID 70494305) is 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one?
The canonical SMILES for 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one is O=c1cc(-c2ccc(Cl)cc2)n2c(n1)sc1ccccc12.
What is the InChIKey of 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one?
The InChIKey is ZYMZSBMPLYWYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2OS/c17-11-7-5-10(6-8-11)13-9-15(20)18-16-19(13)12-3-1-2-4-14(12)21-16/h1-9H.
What are the key properties of 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one?
4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one has a molecular weight of 312.78 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one is sourced from PubChem (CID 70494305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).