(E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one

C30H23ClN2OS — CID 70690701

IUPAC(E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one
SMILESCC1=CSC2=NC(/C=C/c3ccccc3)=C(C(=O)/C=C/c3ccccc3)C(c3ccc(Cl)cc3)N12
InChIInChI=1S/C30H23ClN2OS/c1-21-20-35-30-32-26(18-12-22-8-4-2-5-9-22)28(27(34)19-13-23-10-6-3-7-11-23)29(33(21)30)24-14-16-25(31)17-15-24/h2-20,29H,1H3/b18-12+,19-13+
InChIKeyJIMQGBWIDOCDNE-KLCVKJMQSA-N
MW495.05 g/mol
LogP7.91
Rot. Bonds6

About (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one

(E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one (PubChem CID 70690701) has the molecular formula C30H23ClN2OS and a molecular weight of 495.05 g/mol. Its IUPAC name is (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one
PubChem CID70690701
Molecular FormulaC30H23ClN2OS
Molecular Weight495.05 g/mol
Exact Mass494.12
IUPAC Name(E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one
SMILESCC1=CSC2=NC(/C=C/c3ccccc3)=C(C(=O)/C=C/c3ccccc3)C(c3ccc(Cl)cc3)N12
InChIInChI=1S/C30H23ClN2OS/c1-21-20-35-30-32-26(18-12-22-8-4-2-5-9-22)28(27(34)19-13-23-10-6-3-7-11-23)29(33(21)30)24-14-16-25(31)17-15-24/h2-20,29H,1H3/b18-12+,19-13+
InChIKeyJIMQGBWIDOCDNE-KLCVKJMQSA-N
XLogP7.91
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one (CID 70690701) is (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one is CC1=CSC2=NC(/C=C/c3ccccc3)=C(C(=O)/C=C/c3ccccc3)C(c3ccc(Cl)cc3)N12.
What is the InChIKey of (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one?
The InChIKey is JIMQGBWIDOCDNE-KLCVKJMQSA-N. The full InChI is InChI=1S/C30H23ClN2OS/c1-21-20-35-30-32-26(18-12-22-8-4-2-5-9-22)28(27(34)19-13-23-10-6-3-7-11-23)29(33(21)30)24-14-16-25(31)17-15-24/h2-20,29H,1H3/b18-12+,19-13+.
What are the key properties of (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one?
(E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one has a molecular weight of 495.05 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 70690701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).