(E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one

C30H22Cl2N2OS — CID 70696929

About (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one (PubChem CID 70696929) has the molecular formula C30H22Cl2N2OS and a molecular weight of 529.49 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one
• PubChem CID: 70696929
• Molecular Formula: C30H22Cl2N2OS
• Molecular Weight: 529.49 g/mol
• Exact Mass: 528.08
• IUPAC Name: (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one
• SMILES: CC1=CSC2=NC(/C=C/c3ccccc3Cl)=C(C(=O)/C=C/c3ccccc3Cl)C(c3ccccc3)N12
• InChI: InChI=1S/C30H22Cl2N2OS/c1-20-19-36-30-33-26(17-15-21-9-5-7-13-24(21)31)28(29(34(20)30)23-11-3-2-4-12-23)27(35)18-16-22-10-6-8-14-25(22)32/h2-19,29H,1H3/b17-15+,18-16+
• InChIKey: BNUSMCHIENABRS-YTEMWHBBSA-N
• XLogP: 8.56
• TPSA: 32.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one (CID 70696929) is (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one is CC1=CSC2=NC(/C=C/c3ccccc3Cl)=C(C(=O)/C=C/c3ccccc3Cl)C(c3ccccc3)N12.

What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one?

The InChIKey is BNUSMCHIENABRS-YTEMWHBBSA-N. The full InChI is InChI=1S/C30H22Cl2N2OS/c1-20-19-36-30-33-26(17-15-21-9-5-7-13-24(21)31)28(29(34(20)30)23-11-3-2-4-12-23)27(35)18-16-22-10-6-8-14-25(22)32/h2-19,29H,1H3/b17-15+,18-16+.

What are the key properties of (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one?

(E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one has a molecular weight of 529.49 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-1-[7-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 70696929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).