(4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

C19H19NO3S — CID 46495912

IUPAC(4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=N/C(=C\c3sccc3C)C(=O)O2)cc1
InChIInChI=1S/C19H19NO3S/c1-3-4-10-22-15-7-5-14(6-8-15)18-20-16(19(21)23-18)12-17-13(2)9-11-24-17/h5-9,11-12H,3-4,10H2,1-2H3/b16-12-
InChIKeyHZBJQTANOKZMQJ-VBKFSLOCSA-N
MW341.43 g/mol
LogP4.58
Rot. Bonds6

About (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 46495912) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID46495912
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=N/C(=C\c3sccc3C)C(=O)O2)cc1
InChIInChI=1S/C19H19NO3S/c1-3-4-10-22-15-7-5-14(6-8-15)18-20-16(19(21)23-18)12-17-13(2)9-11-24-17/h5-9,11-12H,3-4,10H2,1-2H3/b16-12-
InChIKeyHZBJQTANOKZMQJ-VBKFSLOCSA-N
XLogP4.58
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]-1-(5-methyl-2-thienyl)pentan-1-one
CID 513094
5-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]-1-(4-methyl-2-thienyl)pentan-1-one
CID 3007747
5-[4-[(4R)-4-methyl-4,5-dihydrooxazol-2-yl]phenoxy]-1-(5-methyl-2-thienyl)pentan-1-one
CID 3011805
4-(3-isopropoxy-4-methoxybenzylidene)-2-(2-thienyl)-1,3-oxazol-5(4H)-one
CID 903952
MAT-POS-ea426761-9
CID 5850177
2-[4-[5-(5-Methyl-2-thienyl)pentoxy]phenyl]-4,5-dihydrooxazole
CID 388877
3-[(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]phenyl 2-thiophenecarboxylate
CID 2280341
5-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]-1-(3-methyl-2-thienyl)pentan-1-one
CID 3007748
(4Z)-2-methyl-4-(2-thiophen-2-ylchromen-4-ylidene)-1,3-oxazol-5-one
CID 1954988
(4E)-4-{[4-(Difluoromethoxy)phenyl]methylidene}-2-(thiophen-2-YL)-4,5-dihydro-1,3-oxazol-5-one
CID 1594606
4-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]-1-(5-methyl-2-thienyl)butan-1-one
CID 3007756
5-(4-Ethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2(3h)-one
CID 1550870

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (CID 46495912) is (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is CCCCOc1ccc(C2=N/C(=C\c3sccc3C)C(=O)O2)cc1.
What is the InChIKey of (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is HZBJQTANOKZMQJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-3-4-10-22-15-7-5-14(6-8-15)18-20-16(19(21)23-18)12-17-13(2)9-11-24-17/h5-9,11-12H,3-4,10H2,1-2H3/b16-12-.
What are the key properties of (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 341.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-butoxyphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 46495912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).