(6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H25N5O3S — CID 2038352

About (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2038352) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2038352
• Molecular Formula: C28H25N5O3S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.17
• IUPAC Name: (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCCCOc3ccc(C)cc3C)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C28H25N5O3S/c1-18-6-11-24(19(2)15-18)36-14-4-13-35-22-9-7-20(8-10-22)16-23-25(29)33-28(31-26(23)34)37-27(32-33)21-5-3-12-30-17-21/h3,5-12,15-17,29H,4,13-14H2,1-2H3/b23-16-,29-25-
• InChIKey: JIXCOPOSFHHUMT-DQHRAUICSA-N
• XLogP: 5.21
• TPSA: 100.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
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': 'Aliphatic_long_chain', '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-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2038352) is (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCCOc3ccc(C)cc3C)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

What is the InChIKey of (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is JIXCOPOSFHHUMT-DQHRAUICSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-18-6-11-24(19(2)15-18)36-14-4-13-35-22-9-7-20(8-10-22)16-23-25(29)33-28(31-26(23)34)37-27(32-33)21-5-3-12-30-17-21/h3,5-12,15-17,29H,4,13-14H2,1-2H3/b23-16-,29-25-.

What are the key properties of (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 511.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2038352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).