8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one

C16H9ClN2OS — CID 50922713

IUPAC8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one
SMILESO=c1cc(-c2ccccc2)n2c(n1)sc1cc(Cl)ccc12
InChIInChI=1S/C16H9ClN2OS/c17-11-6-7-12-14(8-11)21-16-18-15(20)9-13(19(12)16)10-4-2-1-3-5-10/h1-9H
InChIKeyZCVDISOPSSMGEG-UHFFFAOYSA-N
MW312.78 g/mol
LogP4.23
Rot. Bonds1

About 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one

8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one (PubChem CID 50922713) has the molecular formula C16H9ClN2OS and a molecular weight of 312.78 g/mol. Its IUPAC name is 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one
PubChem CID50922713
Molecular FormulaC16H9ClN2OS
Molecular Weight312.78 g/mol
Exact Mass312.01
IUPAC Name8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one
SMILESO=c1cc(-c2ccccc2)n2c(n1)sc1cc(Cl)ccc12
InChIInChI=1S/C16H9ClN2OS/c17-11-6-7-12-14(8-11)21-16-18-15(20)9-13(19(12)16)10-4-2-1-3-5-10/h1-9H
InChIKeyZCVDISOPSSMGEG-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 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one?
The IUPAC name of 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one (CID 50922713) is 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one.
What is the SMILES notation for 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one?
The canonical SMILES for 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one is O=c1cc(-c2ccccc2)n2c(n1)sc1cc(Cl)ccc12.
What is the InChIKey of 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one?
The InChIKey is ZCVDISOPSSMGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2OS/c17-11-6-7-12-14(8-11)21-16-18-15(20)9-13(19(12)16)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one?
8-chloro-4-phenylpyrimido[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 8-chloro-4-phenylpyrimido[2,1-b][1,3]benzothiazol-2-one is sourced from PubChem (CID 50922713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).