(6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H25N5O3S — CID 6538691

About (6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6538691) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6538691
• Molecular Formula: C26H25N5O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.17
• IUPAC Name: (6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(CCOc3cccc(OC)c3)c3ccccc23)/C(=O)N=C2SC(CCC)=NN2/1
• InChI: InChI=1S/C26H25N5O3S/c1-3-7-23-29-31-24(27)21(25(32)28-26(31)35-23)14-17-16-30(22-11-5-4-10-20(17)22)12-13-34-19-9-6-8-18(15-19)33-2/h4-6,8-11,14-16,27H,3,7,12-13H2,1-2H3/b21-14-,27-24-
• InChIKey: GTNJVUOEZLQXRT-QFVKKHJYSA-N
• XLogP: 5.15
• TPSA: 92.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.15
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)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6538691) is (6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(CCOc3cccc(OC)c3)c3ccccc23)/C(=O)N=C2SC(CCC)=NN2/1.

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

The InChIKey is GTNJVUOEZLQXRT-QFVKKHJYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-3-7-23-29-31-24(27)21(25(32)28-26(31)35-23)14-17-16-30(22-11-5-4-10-20(17)22)12-13-34-19-9-6-8-18(15-19)33-2/h4-6,8-11,14-16,27H,3,7,12-13H2,1-2H3/b21-14-,27-24-.

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

(6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 487.59 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6538691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).