6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one

C19H17ClN3O2S+ — CID 118912484

IUPAC6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one
SMILESCC[n+]1c(O)c(-c2ccccc2)c(=O)n2c1CSC2c1ccc(Cl)nc1
InChIInChI=1S/C19H16ClN3O2S/c1-2-22-15-11-26-19(13-8-9-14(20)21-10-13)23(15)18(25)16(17(22)24)12-6-4-3-5-7-12/h3-10,19H,2,11H2,1H3/p+1
InChIKeyYWJRUOGDIGLHRM-UHFFFAOYSA-O
MW386.88 g/mol
LogP3.37
Rot. Bonds3

About 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one

6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one (PubChem CID 118912484) has the molecular formula C19H17ClN3O2S+ and a molecular weight of 386.88 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one
PubChem CID118912484
Molecular FormulaC19H17ClN3O2S+
Molecular Weight386.88 g/mol
Exact Mass386.07
IUPAC Name6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one
SMILESCC[n+]1c(O)c(-c2ccccc2)c(=O)n2c1CSC2c1ccc(Cl)nc1
InChIInChI=1S/C19H16ClN3O2S/c1-2-22-15-11-26-19(13-8-9-14(20)21-10-13)23(15)18(25)16(17(22)24)12-6-4-3-5-7-12/h3-10,19H,2,11H2,1H3/p+1
InChIKeyYWJRUOGDIGLHRM-UHFFFAOYSA-O
XLogP3.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one?
The IUPAC name of 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one (CID 118912484) is 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one is CC[n+]1c(O)c(-c2ccccc2)c(=O)n2c1CSC2c1ccc(Cl)nc1.
What is the InChIKey of 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one?
The InChIKey is YWJRUOGDIGLHRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16ClN3O2S/c1-2-22-15-11-26-19(13-8-9-14(20)21-10-13)23(15)18(25)16(17(22)24)12-6-4-3-5-7-12/h3-10,19H,2,11H2,1H3/p+1.
What are the key properties of 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one?
6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one has a molecular weight of 386.88 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 118912484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).