5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C20H15N3O2S — CID 4905932

IUPAC5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(OCc3ccccc3)cc2)nc2n(c1=O)CCS2
InChIInChI=1S/C20H15N3O2S/c21-12-17-18(22-20-23(19(17)24)10-11-26-20)15-6-8-16(9-7-15)25-13-14-4-2-1-3-5-14/h1-9H,10-11,13H2
InChIKeyLONUNNLFFXXCQD-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.47
Rot. Bonds4

About 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 4905932) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID4905932
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(OCc3ccccc3)cc2)nc2n(c1=O)CCS2
InChIInChI=1S/C20H15N3O2S/c21-12-17-18(22-20-23(19(17)24)10-11-26-20)15-6-8-16(9-7-15)25-13-14-4-2-1-3-5-14/h1-9H,10-11,13H2
InChIKeyLONUNNLFFXXCQD-UHFFFAOYSA-N
XLogP3.47
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 4905932) is 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccc(OCc3ccccc3)cc2)nc2n(c1=O)CCS2.
What is the InChIKey of 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is LONUNNLFFXXCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c21-12-17-18(22-20-23(19(17)24)10-11-26-20)15-6-8-16(9-7-15)25-13-14-4-2-1-3-5-14/h1-9H,10-11,13H2.
What are the key properties of 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 361.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 4905932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).