(6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C30H21ClN4O3S — CID 56695948

About (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56695948) has the molecular formula C30H21ClN4O3S and a molecular weight of 553.04 g/mol. Its IUPAC name is (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56695948
• Molecular Formula: C30H21ClN4O3S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.10
• IUPAC Name: (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCc3cccc4ccccc34)c(OC)c2)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1
• InChI: InChI=1S/C30H21ClN4O3S/c1-37-26-16-18(13-14-25(26)38-17-20-9-6-8-19-7-2-3-10-21(19)20)15-23-27(32)35-30(33-28(23)36)39-29(34-35)22-11-4-5-12-24(22)31/h2-16,32H,17H2,1H3/b23-15+,32-27-
• InChIKey: HQPNVPYRJFILFL-XQGJGJBMSA-N
• XLogP: 6.75
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	6.75
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 (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56695948) is (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCc3cccc4ccccc34)c(OC)c2)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1.

What is the InChIKey of (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is HQPNVPYRJFILFL-XQGJGJBMSA-N. The full InChI is InChI=1S/C30H21ClN4O3S/c1-37-26-16-18(13-14-25(26)38-17-20-9-6-8-19-7-2-3-10-21(19)20)15-23-27(32)35-30(33-28(23)36)39-29(34-35)22-11-4-5-12-24(22)31/h2-16,32H,17H2,1H3/b23-15+,32-27-.

What are the key properties of (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 553.04 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56695948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).