6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione

C23H18N2O3S — CID 58603218

IUPAC6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
SMILESCc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)/C=C/c3ccccc3)sc12
InChIInChI=1S/C23H18N2O3S/c1-16-21(27)24(14-18-10-6-3-7-11-18)23(28)25-15-20(29-22(16)25)19(26)13-12-17-8-4-2-5-9-17/h2-13,15H,14H2,1H3/b13-12+
InChIKeyDHZUSAMYSNEGGM-OUKQBFOZSA-N
MW402.48 g/mol
LogP3.78
Rot. Bonds5

About 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione

6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (PubChem CID 58603218) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
PubChem CID58603218
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
SMILESCc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)/C=C/c3ccccc3)sc12
InChIInChI=1S/C23H18N2O3S/c1-16-21(27)24(14-18-10-6-3-7-11-18)23(28)25-15-20(29-22(16)25)19(26)13-12-17-8-4-2-5-9-17/h2-13,15H,14H2,1H3/b13-12+
InChIKeyDHZUSAMYSNEGGM-OUKQBFOZSA-N
XLogP3.78
TPSA60.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
The IUPAC name of 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (CID 58603218) is 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.
What is the SMILES notation for 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
The canonical SMILES for 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)/C=C/c3ccccc3)sc12.
What is the InChIKey of 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
The InChIKey is DHZUSAMYSNEGGM-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-16-21(27)24(14-18-10-6-3-7-11-18)23(28)25-15-20(29-22(16)25)19(26)13-12-17-8-4-2-5-9-17/h2-13,15H,14H2,1H3/b13-12+.
What are the key properties of 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione has a molecular weight of 402.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is sourced from PubChem (CID 58603218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).