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

C25H18ClN5O2S — CID 2001718

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

(6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2001718) has the molecular formula C25H18ClN5O2S and a molecular weight of 487.97 g/mol. Its IUPAC name is (6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2001718
• Molecular Formula: C25H18ClN5O2S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.09
• IUPAC Name: (6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3ccc(C)cc3)c(Cl)c2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C25H18ClN5O2S/c1-15-4-6-16(7-5-15)14-33-21-9-8-17(12-20(21)26)11-19-22(27)31-25(29-23(19)32)34-24(30-31)18-3-2-10-28-13-18/h2-13,27H,14H2,1H3/b19-11-,27-22-
• InChIKey: CYQFGDSEQWYTOZ-PMCGIYOFSA-N
• XLogP: 5.29
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	5.29
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-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2001718) is (6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]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-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccc(C)cc3)c(Cl)c2)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

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

The InChIKey is CYQFGDSEQWYTOZ-PMCGIYOFSA-N. The full InChI is InChI=1S/C25H18ClN5O2S/c1-15-4-6-16(7-5-15)14-33-21-9-8-17(12-20(21)26)11-19-22(27)31-25(29-23(19)32)34-24(30-31)18-3-2-10-28-13-18/h2-13,27H,14H2,1H3/b19-11-,27-22-.

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

(6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 487.97 g/mol, XLogP of 5.29, 5 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-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2001718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).