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

C25H23N5O5S2 — CID 46251726

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

(6Z)-5-imino-6-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46251726) has the molecular formula C25H23N5O5S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-6-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 46251726
• Molecular Formula: C25H23N5O5S2
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.11
• IUPAC Name: (6Z)-5-imino-6-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cn(CCCOc3ccc(OC)cc3)c3ccccc23)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
• InChI: InChI=1S/C25H23N5O5S2/c1-34-17-8-10-18(11-9-17)35-13-5-12-29-15-16(19-6-3-4-7-21(19)29)14-20-22(26)30-24(27-23(20)31)36-28-25(30)37(2,32)33/h3-4,6-11,14-15,26H,5,12-13H2,1-2H3/b20-14-,26-22+
• InChIKey: MMIFZKHFHJYYAB-SMAGERFBSA-N
• XLogP: 3.74
• TPSA: 126.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6Z)-5-imino-6-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46251726) is (6Z)-5-imino-6-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-5-imino-6-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(CCCOc3ccc(OC)cc3)c3ccccc23)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.

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

The InChIKey is MMIFZKHFHJYYAB-SMAGERFBSA-N. The full InChI is InChI=1S/C25H23N5O5S2/c1-34-17-8-10-18(11-9-17)35-13-5-12-29-15-16(19-6-3-4-7-21(19)29)14-20-22(26)30-24(27-23(20)31)36-28-25(30)37(2,32)33/h3-4,6-11,14-15,26H,5,12-13H2,1-2H3/b20-14-,26-22+.

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

(6Z)-5-imino-6-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 537.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-imino-6-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46251726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).