N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19321598) has the molecular formula C35H30N4O6S and a molecular weight of 634.71 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19321598
Molecular Formula	C35H30N4O6S
Molecular Weight	634.71 g/mol
Exact Mass	634.19
IUPAC Name	N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2cc(C)on2)c2ccccc2)c1
InChI	InChI=1S/C35H30N4O6S/c1-22-18-31(39-45-22)38-35(43)32(23-10-5-3-6-11-23)46-28-15-9-14-26(20-28)36-34(42)29(37-33(41)24-12-7-4-8-13-24)19-25-16-17-27(40)21-30(25)44-2/h3-21,32,40H,1-2H3,(H,36,42)(H,37,41)(H,38,39,43)/b29-19+
InChIKey	BUMQLHFBIXGDAV-VUTHCHCSSA-N
XLogP	6.58
TPSA	142.79 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
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)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19321598) is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2cc(C)on2)c2ccccc2)c1.

What is the InChIKey of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BUMQLHFBIXGDAV-VUTHCHCSSA-N. The full InChI is InChI=1S/C35H30N4O6S/c1-22-18-31(39-45-22)38-35(43)32(23-10-5-3-6-11-23)46-28-15-9-14-26(20-28)36-34(42)29(37-33(41)24-12-7-4-8-13-24)19-25-16-17-27(40)21-30(25)44-2/h3-21,32,40H,1-2H3,(H,36,42)(H,37,41)(H,38,39,43)/b29-19+.

What are the key properties of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 634.71 g/mol, XLogP of 6.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).