2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

C15H15N3O2S2 — CID 2998702

IUPAC2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(C2=NCC(CSc3nccc(=O)[nH]3)S2)cc1
InChIInChI=1S/C15H15N3O2S2/c1-20-11-4-2-10(3-5-11)14-17-8-12(22-14)9-21-15-16-7-6-13(19)18-15/h2-7,12H,8-9H2,1H3,(H,16,18,19)
InChIKeyXZTQIQNTQMAHRJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.43
Rot. Bonds5

About 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 2998702) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID2998702
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(C2=NCC(CSc3nccc(=O)[nH]3)S2)cc1
InChIInChI=1S/C15H15N3O2S2/c1-20-11-4-2-10(3-5-11)14-17-8-12(22-14)9-21-15-16-7-6-13(19)18-15/h2-7,12H,8-9H2,1H3,(H,16,18,19)
InChIKeyXZTQIQNTQMAHRJ-UHFFFAOYSA-N
XLogP2.43
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(4-methoxyphenyl)methylthio]-6-methyl-1H-pyrimidin-4-one
CID 135438809
6-Trifluoromethyl-2-(4-methoxy-phenylmethyl)thio-4-pyrimidinol
CID 135815067
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 860103
2-(ethylsulfanyl)-5-(4-methoxybenzylidene)-3,5-dihydro-4H-imidazol-4-one
CID 135401348
(2E)-2-[(2E)-(4-methoxybenzylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135419868
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 924659
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2654664
4-amino-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 136042280
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 17408043
6-methyl-2-{[2-(4-methylphenoxy)ethyl]sulfanyl}-4(1H)-pyrimidinone
CID 135418635
4-[(4-methoxyphenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135511177
2-(4-Methoxy-benzylidenehydrazono)-thiazolidin-4-one
CID 137179754

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 2998702) is 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is COc1ccc(C2=NCC(CSc3nccc(=O)[nH]3)S2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XZTQIQNTQMAHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-20-11-4-2-10(3-5-11)14-17-8-12(22-14)9-21-15-16-7-6-13(19)18-15/h2-7,12H,8-9H2,1H3,(H,16,18,19).
What are the key properties of 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 333.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 2998702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).