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

C29H22ClN5O3S — CID 46498811

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

(6Z)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46498811) has the molecular formula C29H22ClN5O3S and a molecular weight of 556.05 g/mol. Its IUPAC name is (6Z)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46498811
• Molecular Formula: C29H22ClN5O3S
• Molecular Weight: 556.05 g/mol
• Exact Mass: 555.11
• IUPAC Name: (6Z)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(CCOc3ccccc3OC)c3ccccc23)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1
• InChI: InChI=1S/C29H22ClN5O3S/c1-37-24-12-6-7-13-25(24)38-15-14-34-17-18(19-8-3-5-11-23(19)34)16-21-26(31)35-29(32-27(21)36)39-28(33-35)20-9-2-4-10-22(20)30/h2-13,16-17,31H,14-15H2,1H3/b21-16-,31-26-
• InChIKey: DBTOHVFAALNFHP-RJUNKCPMSA-N
• XLogP: 6.05
• TPSA: 92.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.05
LogP ≤ 5	6.05
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)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46498811) is (6Z)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(CCOc3ccccc3OC)c3ccccc23)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1.

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

The InChIKey is DBTOHVFAALNFHP-RJUNKCPMSA-N. The full InChI is InChI=1S/C29H22ClN5O3S/c1-37-24-12-6-7-13-25(24)38-15-14-34-17-18(19-8-3-5-11-23(19)34)16-21-26(31)35-29(32-27(21)36)39-28(33-35)20-9-2-4-10-22(20)30/h2-13,16-17,31H,14-15H2,1H3/b21-16-,31-26-.

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

(6Z)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 556.05 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46498811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).