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

C30H22Cl2N2OS — CID 70694877

IUPAC(E)-3-(3-chlorophenyl)-1-[7-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one
SMILESCC1=CSC2=NC(/C=C/c3cccc(Cl)c3)=C(C(=O)/C=C/c3cccc(Cl)c3)C(c3ccccc3)N12
InChIInChI=1S/C30H22Cl2N2OS/c1-20-19-36-30-33-26(15-13-21-7-5-11-24(31)17-21)28(29(34(20)30)23-9-3-2-4-10-23)27(35)16-14-22-8-6-12-25(32)18-22/h2-19,29H,1H3/b15-13+,16-14+
InChIKeyBVIKQQPVUKBHAS-WXUKJITCSA-N
MW529.49 g/mol
LogP8.56
Rot. Bonds6

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

(E)-3-(3-chlorophenyl)-1-[7-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one (PubChem CID 70694877) has the molecular formula C30H22Cl2N2OS and a molecular weight of 529.49 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[7-[(E)-2-(3-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-(3-chlorophenyl)-1-[7-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one
PubChem CID70694877
Molecular FormulaC30H22Cl2N2OS
Molecular Weight529.49 g/mol
Exact Mass528.08
IUPAC Name(E)-3-(3-chlorophenyl)-1-[7-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one
SMILESCC1=CSC2=NC(/C=C/c3cccc(Cl)c3)=C(C(=O)/C=C/c3cccc(Cl)c3)C(c3ccccc3)N12
InChIInChI=1S/C30H22Cl2N2OS/c1-20-19-36-30-33-26(15-13-21-7-5-11-24(31)17-21)28(29(34(20)30)23-9-3-2-4-10-23)27(35)16-14-22-8-6-12-25(32)18-22/h2-19,29H,1H3/b15-13+,16-14+
InChIKeyBVIKQQPVUKBHAS-WXUKJITCSA-N
XLogP8.56
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[7-[(E)-2-(3-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-(3-chlorophenyl)-1-[7-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one (CID 70694877) is (E)-3-(3-chlorophenyl)-1-[7-[(E)-2-(3-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-(3-chlorophenyl)-1-[7-[(E)-2-(3-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-(3-chlorophenyl)-1-[7-[(E)-2-(3-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/c3cccc(Cl)c3)=C(C(=O)/C=C/c3cccc(Cl)c3)C(c3ccccc3)N12.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[7-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one?
The InChIKey is BVIKQQPVUKBHAS-WXUKJITCSA-N. The full InChI is InChI=1S/C30H22Cl2N2OS/c1-20-19-36-30-33-26(15-13-21-7-5-11-24(31)17-21)28(29(34(20)30)23-9-3-2-4-10-23)27(35)16-14-22-8-6-12-25(32)18-22/h2-19,29H,1H3/b15-13+,16-14+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-[7-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-[7-[(E)-2-(3-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-(3-chlorophenyl)-1-[7-[(E)-2-(3-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 70694877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).