(4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one

C21H16FNO3S — CID 51112658

IUPAC(4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESO=C1/C(=C\c2ccc(OCc3cscn3)cc2)CCOc2ccc(F)cc21
InChIInChI=1S/C21H16FNO3S/c22-16-3-6-20-19(10-16)21(24)15(7-8-25-20)9-14-1-4-18(5-2-14)26-11-17-12-27-13-23-17/h1-6,9-10,12-13H,7-8,11H2/b15-9-
InChIKeyPZKMKFXTLGFIBW-DHDCSXOGSA-N
MW381.43 g/mol
LogP4.91
Rot. Bonds4

About (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one

(4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 51112658) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one
PubChem CID51112658
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name(4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESO=C1/C(=C\c2ccc(OCc3cscn3)cc2)CCOc2ccc(F)cc21
InChIInChI=1S/C21H16FNO3S/c22-16-3-6-20-19(10-16)21(24)15(7-8-25-20)9-14-1-4-18(5-2-14)26-11-17-12-27-13-23-17/h1-6,9-10,12-13H,7-8,11H2/b15-9-
InChIKeyPZKMKFXTLGFIBW-DHDCSXOGSA-N
XLogP4.91
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one (CID 51112658) is (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one is O=C1/C(=C\c2ccc(OCc3cscn3)cc2)CCOc2ccc(F)cc21.
What is the InChIKey of (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is PZKMKFXTLGFIBW-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H16FNO3S/c22-16-3-6-20-19(10-16)21(24)15(7-8-25-20)9-14-1-4-18(5-2-14)26-11-17-12-27-13-23-17/h1-6,9-10,12-13H,7-8,11H2/b15-9-.
What are the key properties of (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one?
(4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 381.43 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-7-fluoro-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 51112658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).