3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H18FN3O2S2 — CID 16624077

IUPAC3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1csc(COc2ccc(F)cc2)n1)CCCC3
InChIInChI=1S/C21H18FN3O2S2/c22-13-5-7-15(8-6-13)27-10-18-24-14(11-28-18)9-25-12-23-20-19(21(25)26)16-3-1-2-4-17(16)29-20/h5-8,11-12H,1-4,9-10H2
InChIKeyMGHRZNJMMYQTFN-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.56
Rot. Bonds5

About 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 16624077) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID16624077
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1csc(COc2ccc(F)cc2)n1)CCCC3
InChIInChI=1S/C21H18FN3O2S2/c22-13-5-7-15(8-6-13)27-10-18-24-14(11-28-18)9-25-12-23-20-19(21(25)26)16-3-1-2-4-17(16)29-20/h5-8,11-12H,1-4,9-10H2
InChIKeyMGHRZNJMMYQTFN-UHFFFAOYSA-N
XLogP4.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 16624077) is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cc1csc(COc2ccc(F)cc2)n1)CCCC3.
What is the InChIKey of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MGHRZNJMMYQTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c22-13-5-7-15(8-6-13)27-10-18-24-14(11-28-18)9-25-12-23-20-19(21(25)26)16-3-1-2-4-17(16)29-20/h5-8,11-12H,1-4,9-10H2.
What are the key properties of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 427.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16624077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).