N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

About N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308471) has the molecular formula C45H36N4O6S and a molecular weight of 760.87 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19308471
Molecular Formula	C45H36N4O6S
Molecular Weight	760.87 g/mol
Exact Mass	760.24
IUPAC Name	N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3)c2)cc1OC
InChI	InChI=1S/C45H36N4O6S/c1-53-39-25-20-29(27-40(39)54-2)26-37(48-42(50)31-14-7-4-8-15-31)43(51)47-34-16-11-17-35(28-34)56-41(30-12-5-3-6-13-30)44(52)46-33-23-21-32(22-24-33)45-49-36-18-9-10-19-38(36)55-45/h3-28,41H,1-2H3,(H,46,52)(H,47,51)(H,48,50)/b37-26+
InChIKey	ZITRUARLVFYHBL-AVLPFNLUSA-N
XLogP	9.39
TPSA	131.79 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.87
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19308471) is N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3)c2)cc1OC.

What is the InChIKey of N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZITRUARLVFYHBL-AVLPFNLUSA-N. The full InChI is InChI=1S/C45H36N4O6S/c1-53-39-25-20-29(27-40(39)54-2)26-37(48-42(50)31-14-7-4-8-15-31)43(51)47-34-16-11-17-35(28-34)56-41(30-12-5-3-6-13-30)44(52)46-33-23-21-32(22-24-33)45-49-36-18-9-10-19-38(36)55-45/h3-28,41H,1-2H3,(H,46,52)(H,47,51)(H,48,50)/b37-26+.

What are the key properties of N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 760.87 g/mol, XLogP of 9.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).