(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one

C33H21N5O3S — CID 52944693

About (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one

(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one (PubChem CID 52944693) has the molecular formula C33H21N5O3S and a molecular weight of 567.63 g/mol. Its IUPAC name is (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one.

Molecular Properties

• Compound Name: (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one
• PubChem CID: 52944693
• Molecular Formula: C33H21N5O3S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.14
• IUPAC Name: (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one
• SMILES: Cc1cn2c(nc1=O)S/C(=C\c1cn(-c3ccccc3)nc1-c1cc3ccccc3o1)C(c1cc3ccccc3o1)=N2
• InChI: InChI=1S/C33H21N5O3S/c1-20-18-38-33(34-32(20)39)42-29(31(36-38)28-16-22-10-6-8-14-26(22)41-28)17-23-19-37(24-11-3-2-4-12-24)35-30(23)27-15-21-9-5-7-13-25(21)40-27/h2-19H,1H3/b29-17-
• InChIKey: PCNWXDLLWODEFB-RHANQZHGSA-N
• XLogP: 7.30
• TPSA: 91.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one?

The IUPAC name of (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one (CID 52944693) is (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one.

What is the SMILES notation for (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one?

The canonical SMILES for (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one is Cc1cn2c(nc1=O)S/C(=C\c1cn(-c3ccccc3)nc1-c1cc3ccccc3o1)C(c1cc3ccccc3o1)=N2.

What is the InChIKey of (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one?

The InChIKey is PCNWXDLLWODEFB-RHANQZHGSA-N. The full InChI is InChI=1S/C33H21N5O3S/c1-20-18-38-33(34-32(20)39)42-29(31(36-38)28-16-22-10-6-8-14-26(22)41-28)17-23-19-37(24-11-3-2-4-12-24)35-30(23)27-15-21-9-5-7-13-25(21)40-27/h2-19H,1H3/b29-17-.

What are the key properties of (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one?

(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one has a molecular weight of 567.63 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one is sourced from PubChem (CID 52944693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).