(6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H20Cl2N4O3S2 — CID 56727857

About (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56727857) has the molecular formula C26H20Cl2N4O3S2 and a molecular weight of 571.51 g/mol. Its IUPAC name is (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56727857
• Molecular Formula: C26H20Cl2N4O3S2
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.04
• IUPAC Name: (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)/C(=O)N=C2SC(Cc3cccs3)=NN2/1
• InChI: InChI=1S/C26H20Cl2N4O3S2/c1-2-34-22-12-15(6-8-21(22)35-14-16-5-7-19(27)20(28)11-16)10-18-24(29)32-26(30-25(18)33)37-23(31-32)13-17-4-3-9-36-17/h3-12,29H,2,13-14H2,1H3/b18-10-,29-24-
• InChIKey: VJYXPLQCPGWXPO-OQXSEEASSA-N
• XLogP: 6.89
• TPSA: 87.34 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	571.51
LogP ≤ 5	6.89
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-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56727857) is (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)/C(=O)N=C2SC(Cc3cccs3)=NN2/1.

What is the InChIKey of (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is VJYXPLQCPGWXPO-OQXSEEASSA-N. The full InChI is InChI=1S/C26H20Cl2N4O3S2/c1-2-34-22-12-15(6-8-21(22)35-14-16-5-7-19(27)20(28)11-16)10-18-24(29)32-26(30-25(18)33)37-23(31-32)13-17-4-3-9-36-17/h3-12,29H,2,13-14H2,1H3/b18-10-,29-24-.

What are the key properties of (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 571.51 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56727857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).