[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate

C17H13NO5S — CID 2285154

IUPAC[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESC=c1[nH]oc(=O)/c1=C/c1ccc(OC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C17H13NO5S/c1-10-12(16(19)23-18-10)8-11-5-6-13(14(9-11)21-2)22-17(20)15-4-3-7-24-15/h3-9,18H,1H2,2H3/b12-8+
InChIKeyRNTXLWSGDHOACC-XYOKQWHBSA-N
MW343.36 g/mol
LogP1.50
Rot. Bonds4

About [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate

[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 2285154) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
PubChem CID2285154
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESC=c1[nH]oc(=O)/c1=C/c1ccc(OC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C17H13NO5S/c1-10-12(16(19)23-18-10)8-11-5-6-13(14(9-11)21-2)22-17(20)15-4-3-7-24-15/h3-9,18H,1H2,2H3/b12-8+
InChIKeyRNTXLWSGDHOACC-XYOKQWHBSA-N
XLogP1.50
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 4282741
(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2189320
(4E)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2189319
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
[4-[(Z)-[1-(4-carbamoylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 2201290
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 4159163
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1329109
4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1311684
[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 5431474
[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 1007624

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 2285154) is [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate is C=c1[nH]oc(=O)/c1=C/c1ccc(OC(=O)c2cccs2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is RNTXLWSGDHOACC-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-10-12(16(19)23-18-10)8-11-5-6-13(14(9-11)21-2)22-17(20)15-4-3-7-24-15/h3-9,18H,1H2,2H3/b12-8+.
What are the key properties of [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2285154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).