(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H20ClFN4O3S — CID 6034092

About (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6034092) has the molecular formula C27H20ClFN4O3S and a molecular weight of 535.00 g/mol. Its IUPAC name is (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6034092
• Molecular Formula: C27H20ClFN4O3S
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.09
• IUPAC Name: (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1
• InChI: InChI=1S/C27H20ClFN4O3S/c1-15-7-9-17(10-8-15)26-32-33-24(30)19(25(34)31-27(33)37-26)11-16-12-20(28)23(22(13-16)35-2)36-14-18-5-3-4-6-21(18)29/h3-13,30H,14H2,1-2H3/b19-11-,30-24-
• InChIKey: YWJWKLCNMZNEJQ-AKUHUOBZSA-N
• XLogP: 6.04
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6034092) is (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1.

What is the InChIKey of (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is YWJWKLCNMZNEJQ-AKUHUOBZSA-N. The full InChI is InChI=1S/C27H20ClFN4O3S/c1-15-7-9-17(10-8-15)26-32-33-24(30)19(25(34)31-27(33)37-26)11-16-12-20(28)23(22(13-16)35-2)36-14-18-5-3-4-6-21(18)29/h3-13,30H,14H2,1-2H3/b19-11-,30-24-.

What are the key properties of (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 535.00 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6034092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).