ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

About ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170758) has the molecular formula C28H18Br2Cl3NO5S and a molecular weight of 746.69 g/mol. Its IUPAC name is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Name	ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID	137170758
Molecular Formula	C28H18Br2Cl3NO5S
Molecular Weight	746.69 g/mol
Exact Mass	742.83
IUPAC Name	ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILES	CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)S/C1=N\C(=O)c1ccccc1Cl
InChI	InChI=1S/C28H18Br2Cl3NO5S/c1-2-38-28(37)23-24(35)22(40-27(23)34-26(36)16-5-3-4-6-19(16)31)12-15-9-17(29)25(18(30)10-15)39-13-14-7-8-20(32)21(33)11-14/h3-12,35H,2,13H2,1H3/b22-12-,34-27-
InChIKey	XMUVIBGVWFLCIK-GFSYWYRVSA-N
XLogP	9.45
TPSA	85.19 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.69
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170758) is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)S/C1=N\C(=O)c1ccccc1Cl.

What is the InChIKey of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The InChIKey is XMUVIBGVWFLCIK-GFSYWYRVSA-N. The full InChI is InChI=1S/C28H18Br2Cl3NO5S/c1-2-38-28(37)23-24(35)22(40-27(23)34-26(36)16-5-3-4-6-19(16)31)12-15-9-17(29)25(18(30)10-15)39-13-14-7-8-20(32)21(33)11-14/h3-12,35H,2,13H2,1H3/b22-12-,34-27-.

What are the key properties of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 746.69 g/mol, XLogP of 9.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).