N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide

C23H18N2O5S — CID 22302790

IUPACN-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1cccc(/C=C2\N=C(c3ccc(NC(=O)c4cccs4)cc3)OC2=O)c1OC
InChIInChI=1S/C23H18N2O5S/c1-28-18-6-3-5-15(20(18)29-2)13-17-23(27)30-22(25-17)14-8-10-16(11-9-14)24-21(26)19-7-4-12-31-19/h3-13H,1-2H3,(H,24,26)/b17-13-
InChIKeyYIWVBDHLKQSPAR-LGMDPLHJSA-N
MW434.47 g/mol
LogP4.36
Rot. Bonds6

About N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide

N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 22302790) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
PubChem CID22302790
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC NameN-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1cccc(/C=C2\N=C(c3ccc(NC(=O)c4cccs4)cc3)OC2=O)c1OC
InChIInChI=1S/C23H18N2O5S/c1-28-18-6-3-5-15(20(18)29-2)13-17-23(27)30-22(25-17)14-8-10-16(11-9-14)24-21(26)19-7-4-12-31-19/h3-13H,1-2H3,(H,24,26)/b17-13-
InChIKeyYIWVBDHLKQSPAR-LGMDPLHJSA-N
XLogP4.36
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 797131
2-(4-tert-butylphenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3351746
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 97353715
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1354608
N-[4-[(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666674
[4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 72831194
N-[4-[4-(naphthalen-1-ylmethylidene)-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 2731094
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 18074330
2-(4-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5180948
N-[4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]phenyl]acetamide
CID 5390661
[3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1316119
(4Z)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6488534

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide (CID 22302790) is N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide is COc1cccc(/C=C2\N=C(c3ccc(NC(=O)c4cccs4)cc3)OC2=O)c1OC.
What is the InChIKey of N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is YIWVBDHLKQSPAR-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-28-18-6-3-5-15(20(18)29-2)13-17-23(27)30-22(25-17)14-8-10-16(11-9-14)24-21(26)19-7-4-12-31-19/h3-13H,1-2H3,(H,24,26)/b17-13-.
What are the key properties of N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide?
N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 22302790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).