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

C23H18N2O3S — CID 10272461

IUPAC6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
SMILESCc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(O)C#Cc3ccccc3)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/h2-11,15,19,26H,14H2,1H3
InChIKeyATSYPIKXGZKZOO-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.96
Rot. Bonds3

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

6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (PubChem CID 10272461) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
PubChem CID10272461
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
SMILESCc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(O)C#Cc3ccccc3)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/h2-11,15,19,26H,14H2,1H3
InChIKeyATSYPIKXGZKZOO-UHFFFAOYSA-N
XLogP2.96
TPSA63.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-8-methyl-5,7-dioxo-6,7-dihydro-5H-thiazolo[3,2-c]pyrimidine-2-carboxylic acid benzylamide
CID 10158171
6-[(4-Fluorophenyl)methyl]-8-methyl-2-(3-phenylprop-1-ynyl)-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 69619931
6-[(3,4-Difluorophenyl)methyl]-8-methyl-2-(3-phenylprop-1-ynyl)-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 69619951
6-[(3,4-Difluorophenyl)methyl]-2-[3-(3,4-difluorophenyl)prop-1-ynyl]-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 69620036
6-Benzyl-2-(hydroxy-phenyl-methyl)-thiazolo[3,2-c]pyrimidine-5,7-dione
CID 9925282
6-benzyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 10111847
6-Benzyl-2-(1-hydroxy-3-phenyl-propyl)-thiazolo[3,2-c]pyrimidine-5,7-dione
CID 10200534
3-Benzyl-1,5-dimethyl-6-(3-phenylpropylsulfanyl)pyrimidine-2,4-dione
CID 21074010
6-benzyl-8-methyl-2-[(E)-3-phenylprop-2-enoyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 58603218
6-Benzyl-2-(1-hydroxy-3-phenyl-allyl)-8-methyl-thiazolo[3,2-c]pyrimidine-5,7-dione
CID 69619880
6-Benzyl-8-methyl-2-(3-phenylprop-1-ynyl)-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 69619984
6-Benzyl-8-methyl-2-(2-phenylethynyl)-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 69620111

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
The IUPAC name of 6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (CID 10272461) is 6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.
What is the SMILES notation for 6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
The canonical SMILES for 6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(O)C#Cc3ccccc3)sc12.
What is the InChIKey of 6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
The InChIKey is ATSYPIKXGZKZOO-UHFFFAOYSA-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/h2-11,15,19,26H,14H2,1H3.
What are the key properties of 6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione has a molecular weight of 402.48 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(1-hydroxy-3-phenylprop-2-ynyl)-8-methyl-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is sourced from PubChem (CID 10272461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).