ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate

C21H16F3NO3S — CID 135429800

IUPACethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(C(F)(F)F)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H16F3NO3S/c1-2-28-20(27)17-18(26)16(29-19(17)25-15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)21(22,23)24/h3-12,26H,2H2,1H3/b16-12-,25-19-
InChIKeySYKXUVWPMYXBSN-UBTGZDJRSA-N
MW419.42 g/mol
LogP5.90
Rot. Bonds4

About ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate (PubChem CID 135429800) has the molecular formula C21H16F3NO3S and a molecular weight of 419.42 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate
PubChem CID135429800
Molecular FormulaC21H16F3NO3S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Nameethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(C(F)(F)F)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H16F3NO3S/c1-2-28-20(27)17-18(26)16(29-19(17)25-15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)21(22,23)24/h3-12,26H,2H2,1H3/b16-12-,25-19-
InChIKeySYKXUVWPMYXBSN-UBTGZDJRSA-N
XLogP5.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate (CID 135429800) is ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(C(F)(F)F)cc2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate?
The InChIKey is SYKXUVWPMYXBSN-UBTGZDJRSA-N. The full InChI is InChI=1S/C21H16F3NO3S/c1-2-28-20(27)17-18(26)16(29-19(17)25-15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)21(22,23)24/h3-12,26H,2H2,1H3/b16-12-,25-19-.
What are the key properties of ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[4-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135429800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).