(6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H20ClN5O3S — CID 2029058

About (6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2029058) has the molecular formula C26H20ClN5O3S and a molecular weight of 518.00 g/mol. Its IUPAC name is (6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2029058
• Molecular Formula: C26H20ClN5O3S
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.10
• IUPAC Name: (6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C26H20ClN5O3S/c1-2-34-22-13-16(9-10-21(22)35-15-18-6-3-4-8-20(18)27)12-19-23(28)32-26(30-24(19)33)36-25(31-32)17-7-5-11-29-14-17/h3-14,28H,2,15H2,1H3/b19-12-,28-23-
• InChIKey: IJBNTNIWWZMWBZ-URYGXRHHSA-N
• XLogP: 5.38
• TPSA: 100.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	5.38
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)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2029058) is (6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

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

The InChIKey is IJBNTNIWWZMWBZ-URYGXRHHSA-N. The full InChI is InChI=1S/C26H20ClN5O3S/c1-2-34-22-13-16(9-10-21(22)35-15-18-6-3-4-8-20(18)27)12-19-23(28)32-26(30-24(19)33)36-25(31-32)17-7-5-11-29-14-17/h3-14,28H,2,15H2,1H3/b19-12-,28-23-.

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

(6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 518.00 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2029058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).