3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C22H23N3O3S2 — CID 78406802

IUPAC3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCOc1ccc(C2NC(=O)C3SC(=S)N(Cc4ccccc4)C3N2)cc1OC
InChIInChI=1S/C22H23N3O3S2/c1-3-11-28-16-10-9-15(12-17(16)27-2)19-23-20-18(21(26)24-19)30-22(29)25(20)13-14-7-5-4-6-8-14/h3-10,12,18-20,23H,1,11,13H2,2H3,(H,24,26)
InChIKeyNBSXHCFVGLHRFZ-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.21
Rot. Bonds7

About 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 78406802) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID78406802
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCOc1ccc(C2NC(=O)C3SC(=S)N(Cc4ccccc4)C3N2)cc1OC
InChIInChI=1S/C22H23N3O3S2/c1-3-11-28-16-10-9-15(12-17(16)27-2)19-23-20-18(21(26)24-19)30-22(29)25(20)13-14-7-5-4-6-8-14/h3-10,12,18-20,23H,1,11,13H2,2H3,(H,24,26)
InChIKeyNBSXHCFVGLHRFZ-UHFFFAOYSA-N
XLogP3.21
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 78406802) is 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one is C=CCOc1ccc(C2NC(=O)C3SC(=S)N(Cc4ccccc4)C3N2)cc1OC.
What is the InChIKey of 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NBSXHCFVGLHRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-3-11-28-16-10-9-15(12-17(16)27-2)19-23-20-18(21(26)24-19)30-22(29)25(20)13-14-7-5-4-6-8-14/h3-10,12,18-20,23H,1,11,13H2,2H3,(H,24,26).
What are the key properties of 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 441.58 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 78406802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).