5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine

C21H16Cl2N2S — CID 162649459

IUPAC5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCC1=CSC2=NC(/C=C/c3ccc(Cl)cc3)=CC(c3ccc(Cl)cc3)N12
InChIInChI=1S/C21H16Cl2N2S/c1-14-13-26-21-24-19(11-4-15-2-7-17(22)8-3-15)12-20(25(14)21)16-5-9-18(23)10-6-16/h2-13,20H,1H3/b11-4+
InChIKeyBUOQRKSLNHZLHK-NYYWCZLTSA-N
MW399.35 g/mol
LogP6.91
Rot. Bonds3

About 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine

5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine (PubChem CID 162649459) has the molecular formula C21H16Cl2N2S and a molecular weight of 399.35 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine
PubChem CID162649459
Molecular FormulaC21H16Cl2N2S
Molecular Weight399.35 g/mol
Exact Mass398.04
IUPAC Name5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCC1=CSC2=NC(/C=C/c3ccc(Cl)cc3)=CC(c3ccc(Cl)cc3)N12
InChIInChI=1S/C21H16Cl2N2S/c1-14-13-26-21-24-19(11-4-15-2-7-17(22)8-3-15)12-20(25(14)21)16-5-9-18(23)10-6-16/h2-13,20H,1H3/b11-4+
InChIKeyBUOQRKSLNHZLHK-NYYWCZLTSA-N
XLogP6.91
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.35
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine (CID 162649459) is 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine is CC1=CSC2=NC(/C=C/c3ccc(Cl)cc3)=CC(c3ccc(Cl)cc3)N12.
What is the InChIKey of 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The InChIKey is BUOQRKSLNHZLHK-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H16Cl2N2S/c1-14-13-26-21-24-19(11-4-15-2-7-17(22)8-3-15)12-20(25(14)21)16-5-9-18(23)10-6-16/h2-13,20H,1H3/b11-4+.
What are the key properties of 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine?
5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine has a molecular weight of 399.35 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine is sourced from PubChem (CID 162649459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).