(6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H18ClN5OS — CID 5350215

About (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5350215) has the molecular formula C23H18ClN5OS and a molecular weight of 447.95 g/mol. Its IUPAC name is (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 5350215
• Molecular Formula: C23H18ClN5OS
• Molecular Weight: 447.95 g/mol
• Exact Mass: 447.09
• IUPAC Name: (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)/C(=O)N=C2SC(CC)=NN2/1
• InChI: InChI=1S/C23H18ClN5OS/c1-2-20-27-29-21(25)18(22(30)26-23(29)31-20)11-15-13-28(19-6-4-3-5-17(15)19)12-14-7-9-16(24)10-8-14/h3-11,13,25H,2,12H2,1H3/b18-11+,25-21-
• InChIKey: NASUYEKSWAUTDF-ONZUJUEZSA-N
• XLogP: 5.37
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.95
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 5350215) is (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)/C(=O)N=C2SC(CC)=NN2/1.

What is the InChIKey of (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is NASUYEKSWAUTDF-ONZUJUEZSA-N. The full InChI is InChI=1S/C23H18ClN5OS/c1-2-20-27-29-21(25)18(22(30)26-23(29)31-20)11-15-13-28(19-6-4-3-5-17(15)19)12-14-7-9-16(24)10-8-14/h3-11,13,25H,2,12H2,1H3/b18-11+,25-21-.

What are the key properties of (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 447.95 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5350215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).