(3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one

C19H13NO3S — CID 95930485

IUPAC(3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2/C1=C/c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C19H13NO3S/c21-19-17(16-3-1-2-4-18(16)23-19)9-13-5-7-15(8-6-13)22-10-14-11-24-12-20-14/h1-9,11-12H,10H2/b17-9-
InChIKeyZLDWHZUHCIVEMP-MFOYZWKCSA-N
MW335.38 g/mol
LogP4.18
Rot. Bonds4

About (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one

(3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one (PubChem CID 95930485) has the molecular formula C19H13NO3S and a molecular weight of 335.38 g/mol. Its IUPAC name is (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one
PubChem CID95930485
Molecular FormulaC19H13NO3S
Molecular Weight335.38 g/mol
Exact Mass335.06
IUPAC Name(3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2/C1=C/c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C19H13NO3S/c21-19-17(16-3-1-2-4-18(16)23-19)9-13-5-7-15(8-6-13)22-10-14-11-24-12-20-14/h1-9,11-12H,10H2/b17-9-
InChIKeyZLDWHZUHCIVEMP-MFOYZWKCSA-N
XLogP4.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-Thiazol-4-ylmethoxy)benzoic acid
CID 7131861
2-((1,3-Thiazol-4-yl)methoxy)benzoic acid
CID 7130681
Methyl 2-fluoro-4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 59593411
2-Fluoro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 68704986
[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate
CID 71100624
[2-[4-[(3,5-Dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate
CID 71100636
3-(1,3-Thiazol-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 88412783
2-(4-Thiazolyl)chromone
CID 129791637
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8185963
[1-[4-(Difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 16575680
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 16575696
[2-(5-Fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 16611909

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one?
The IUPAC name of (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one (CID 95930485) is (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one.
What is the SMILES notation for (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one?
The canonical SMILES for (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one is O=C1Oc2ccccc2/C1=C/c1ccc(OCc2cscn2)cc1.
What is the InChIKey of (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one?
The InChIKey is ZLDWHZUHCIVEMP-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H13NO3S/c21-19-17(16-3-1-2-4-18(16)23-19)9-13-5-7-15(8-6-13)22-10-14-11-24-12-20-14/h1-9,11-12H,10H2/b17-9-.
What are the key properties of (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one?
(3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one has a molecular weight of 335.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one is sourced from PubChem (CID 95930485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).