(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one

C20H13F2N3O4S — CID 97433520

About (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 97433520) has the molecular formula C20H13F2N3O4S and a molecular weight of 429.40 g/mol. Its IUPAC name is (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 97433520
• Molecular Formula: C20H13F2N3O4S
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.06
• IUPAC Name: (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(C2=N/C(=C\c3csc(-c4ccccn4)n3)C(=O)O2)ccc1OC(F)F
• InChI: InChI=1S/C20H13F2N3O4S/c1-27-16-8-11(5-6-15(16)28-20(21)22)17-25-14(19(26)29-17)9-12-10-30-18(24-12)13-4-2-3-7-23-13/h2-10,20H,1H3/b14-9-
• InChIKey: ZKSDNXWJLNAASP-ZROIWOOFSA-N
• XLogP: 4.16
• TPSA: 82.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 97433520) is (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one is COc1cc(C2=N/C(=C\c3csc(-c4ccccn4)n3)C(=O)O2)ccc1OC(F)F.

What is the InChIKey of (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one?

The InChIKey is ZKSDNXWJLNAASP-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H13F2N3O4S/c1-27-16-8-11(5-6-15(16)28-20(21)22)17-25-14(19(26)29-17)9-12-10-30-18(24-12)13-4-2-3-7-23-13/h2-10,20H,1H3/b14-9-.

What are the key properties of (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one?

(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 429.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 97433520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).