(6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C24H20ClN3O5S — CID 46500206

About (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46500206) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46500206
• Molecular Formula: C24H20ClN3O5S
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.08
• IUPAC Name: (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(Cl)c(OCc3ccc4c(c3)OCO4)c(OCC)c2)/C(=O)N=C2SC(C)=CN2/1
• InChI: InChI=1S/C24H20ClN3O5S/c1-3-30-20-9-15(6-16-22(26)28-10-13(2)34-24(28)27-23(16)29)7-17(25)21(20)31-11-14-4-5-18-19(8-14)33-12-32-18/h4-10,26H,3,11-12H2,1-2H3/b16-6-,26-22-
• InChIKey: RCZPFKCAOIGRTF-LNUZAVCVSA-N
• XLogP: 5.21
• TPSA: 93.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 46500206) is (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(Cl)c(OCc3ccc4c(c3)OCO4)c(OCC)c2)/C(=O)N=C2SC(C)=CN2/1.

What is the InChIKey of (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is RCZPFKCAOIGRTF-LNUZAVCVSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-3-30-20-9-15(6-16-22(26)28-10-13(2)34-24(28)27-23(16)29)7-17(25)21(20)31-11-14-4-5-18-19(8-14)33-12-32-18/h4-10,26H,3,11-12H2,1-2H3/b16-6-,26-22-.

What are the key properties of (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 497.96 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46500206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).