[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate

C18H15NO5S — CID 1018628

IUPAC[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C18H15NO5S/c1-3-22-15-10-12(9-13-11(2)19-24-17(13)20)6-7-14(15)23-18(21)16-5-4-8-25-16/h4-10H,3H2,1-2H3/b13-9-
InChIKeyXBJUGAJTMFCPPS-LCYFTJDESA-N
MW357.39 g/mol
LogP3.68
Rot. Bonds5

About [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate

[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1018628) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
PubChem CID1018628
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C18H15NO5S/c1-3-22-15-10-12(9-13-11(2)19-24-17(13)20)6-7-14(15)23-18(21)16-5-4-8-25-16/h4-10H,3H2,1-2H3/b13-9-
InChIKeyXBJUGAJTMFCPPS-LCYFTJDESA-N
XLogP3.68
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 1291283
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]acetonitrile
CID 50884504
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1305382
[2-ethoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 5340882
[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 11837865
[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 50871655
[2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 168624328
[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 168575824
[2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 2287559
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883130
[4-[(Z)-[1-(4-carbamoylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 2201290
[2-ethoxy-4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 41285226

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 1018628) is [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate is CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is XBJUGAJTMFCPPS-LCYFTJDESA-N. The full InChI is InChI=1S/C18H15NO5S/c1-3-22-15-10-12(9-13-11(2)19-24-17(13)20)6-7-14(15)23-18(21)16-5-4-8-25-16/h4-10H,3H2,1-2H3/b13-9-.
What are the key properties of [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1018628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).