ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate

C27H24ClN3O6S — CID 156859640

IUPACethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ncc(-c3ccccc3)o2)cc1S(O)(O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O6S/c1-2-36-25(32)15-9-19-8-12-22(16-24(19)38(34,35)31-21-13-10-20(28)11-14-21)30-26(33)27-29-17-23(37-27)18-6-4-3-5-7-18/h3-17,31,34-35H,2H2,1H3,(H,30,33)/b15-9+
InChIKeyPUYCXSLFZLGHSC-OQLLNIDSSA-N
MW554.02 g/mol
LogP6.96
Rot. Bonds9

About ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 156859640) has the molecular formula C27H24ClN3O6S and a molecular weight of 554.02 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID156859640
Molecular FormulaC27H24ClN3O6S
Molecular Weight554.02 g/mol
Exact Mass553.11
IUPAC Nameethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ncc(-c3ccccc3)o2)cc1S(O)(O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O6S/c1-2-36-25(32)15-9-19-8-12-22(16-24(19)38(34,35)31-21-13-10-20(28)11-14-21)30-26(33)27-29-17-23(37-27)18-6-4-3-5-7-18/h3-17,31,34-35H,2H2,1H3,(H,30,33)/b15-9+
InChIKeyPUYCXSLFZLGHSC-OQLLNIDSSA-N
XLogP6.96
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-chlorophenyl)sulfamoyl]-4-fluorophenyl]-5-(2-methylphenyl)-1,3-oxazole-2-carboxamide
CID 166755163
N-[3-[(3-cyanophenyl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 156859975
ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 59654858
ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
CID 66736934
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate
CID 58941780
ethyl (E)-3-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]prop-2-enoate
CID 140643650
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine
CID 156859864
ethyl (E)-3-[4-[(2,4-dichlorobenzoyl)amino]phenyl]prop-2-enoate
CID 27054357
2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 100512790
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate (CID 156859640) is ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2ncc(-c3ccccc3)o2)cc1S(O)(O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is PUYCXSLFZLGHSC-OQLLNIDSSA-N. The full InChI is InChI=1S/C27H24ClN3O6S/c1-2-36-25(32)15-9-19-8-12-22(16-24(19)38(34,35)31-21-13-10-20(28)11-14-21)30-26(33)27-29-17-23(37-27)18-6-4-3-5-7-18/h3-17,31,34-35H,2H2,1H3,(H,30,33)/b15-9+.
What are the key properties of ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 554.02 g/mol, XLogP of 6.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(4-chloroanilino)-dihydroxy-λ4-sulfanyl]-4-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 156859640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).