[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide

C75H67I3N4O20S3 — CID 160669654

IUPAC[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CCC(=O)O)cc1.COc1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1OC(=O)c1cccs1.COc1ccc(/C=C2/N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1OC(=O)c1cccs1.COc1ccc(OC(=O)c2cccs2)c(OC)c1.I.II
InChIInChI=1S/C24H18N2O6S.C23H17NO5S.C15H19NO5.C13H12O4S.I2.HI/c1-14(27)25-17-8-6-16(7-9-17)22-26-18(23(28)32-22)12-15-5-10-19(30-2)20(13-15)31-24(29)21-4-3-11-33-21;1-14-5-8-16(9-6-14)21-24-17(22(25)29-21)12-15-7-10-18(27-2)19(13-15)28-23(26)20-4-3-11-30-20;1-15(2,3)21-14(20)16-11-6-4-10(5-7-11)12(17)8-9-13(18)19;1-15-9-5-6-10(11(8-9)16-2)17-13(14)12-4-3-7-18-12;1-2;/h3-13H,1-2H3,(H,25,27);3-13H,1-2H3;4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19);3-8H,1-2H3;;1H/b18-12+;17-12+;;;;
InChIKeyFZUBELKMQWKVNQ-KZVPMIMCSA-N
MW1821.28 g/mol
LogP17.36
Rot. Bonds20

About [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide

[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide (PubChem CID 160669654) has the molecular formula C75H67I3N4O20S3 and a molecular weight of 1821.28 g/mol. Its IUPAC name is [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide.

Molecular Properties

Compound Name[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide
PubChem CID160669654
Molecular FormulaC75H67I3N4O20S3
Molecular Weight1821.28 g/mol
Exact Mass1820.06
IUPAC Name[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CCC(=O)O)cc1.COc1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1OC(=O)c1cccs1.COc1ccc(/C=C2/N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1OC(=O)c1cccs1.COc1ccc(OC(=O)c2cccs2)c(OC)c1.I.II
InChIInChI=1S/C24H18N2O6S.C23H17NO5S.C15H19NO5.C13H12O4S.I2.HI/c1-14(27)25-17-8-6-16(7-9-17)22-26-18(23(28)32-22)12-15-5-10-19(30-2)20(13-15)31-24(29)21-4-3-11-33-21;1-14-5-8-16(9-6-14)21-24-17(22(25)29-21)12-15-7-10-18(27-2)19(13-15)28-23(26)20-4-3-11-30-20;1-15(2,3)21-14(20)16-11-6-4-10(5-7-11)12(17)8-9-13(18)19;1-15-9-5-6-10(11(8-9)16-2)17-13(14)12-4-3-7-18-12;1-2;/h3-13H,1-2H3,(H,25,27);3-13H,1-2H3;4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19);3-8H,1-2H3;;1H/b18-12+;17-12+;;;;
InChIKeyFZUBELKMQWKVNQ-KZVPMIMCSA-N
XLogP17.36
TPSA314.94 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001821.28
LogP ≤ 517.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide with MolForge

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Related Compounds

(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid
CID 91061011
[4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 72831194
[4-[(E)-[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;[2-methoxy-4-[(E)-[5-oxo-2-[4-[(2-phenylmethoxyacetyl)amino]phenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 160786034
[3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1316119
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
N-[4-[(Z)-[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892406
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6143304
N-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892407
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436
N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666666
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172
3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid
CID 25029852

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide?
The IUPAC name of [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide (CID 160669654) is [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide.
What is the SMILES notation for [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide?
The canonical SMILES for [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide is CC(C)(C)OC(=O)Nc1ccc(C(=O)CCC(=O)O)cc1.COc1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1OC(=O)c1cccs1.COc1ccc(/C=C2/N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1OC(=O)c1cccs1.COc1ccc(OC(=O)c2cccs2)c(OC)c1.I.II.
What is the InChIKey of [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide?
The InChIKey is FZUBELKMQWKVNQ-KZVPMIMCSA-N. The full InChI is InChI=1S/C24H18N2O6S.C23H17NO5S.C15H19NO5.C13H12O4S.I2.HI/c1-14(27)25-17-8-6-16(7-9-17)22-26-18(23(28)32-22)12-15-5-10-19(30-2)20(13-15)31-24(29)21-4-3-11-33-21;1-14-5-8-16(9-6-14)21-24-17(22(25)29-21)12-15-7-10-18(27-2)19(13-15)28-23(26)20-4-3-11-30-20;1-15(2,3)21-14(20)16-11-6-4-10(5-7-11)12(17)8-9-13(18)19;1-15-9-5-6-10(11(8-9)16-2)17-13(14)12-4-3-7-18-12;1-2;/h3-13H,1-2H3,(H,25,27);3-13H,1-2H3;4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19);3-8H,1-2H3;;1H/b18-12+;17-12+;;;;.
What are the key properties of [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide?
[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide has a molecular weight of 1821.28 g/mol, XLogP of 17.36, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide is sourced from PubChem (CID 160669654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).