ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate

C19H20N2O3S — CID 135518877

IUPACethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(O)CSc1ccc(C)cc1
InChIInChI=1S/C19H20N2O3S/c1-3-24-19(23)18(21-20-15-7-5-4-6-8-15)17(22)13-25-16-11-9-14(2)10-12-16/h4-12,22H,3,13H2,1-2H3/b18-17?,21-20+
InChIKeyNMBSTPDFXBAXMD-CXMJTVCHSA-N
MW356.45 g/mol
LogP5.20
Rot. Bonds7

About ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate

ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate (PubChem CID 135518877) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
PubChem CID135518877
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Nameethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(O)CSc1ccc(C)cc1
InChIInChI=1S/C19H20N2O3S/c1-3-24-19(23)18(21-20-15-7-5-4-6-8-15)17(22)13-25-16-11-9-14(2)10-12-16/h4-12,22H,3,13H2,1-2H3/b18-17?,21-20+
InChIKeyNMBSTPDFXBAXMD-CXMJTVCHSA-N
XLogP5.20
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
CID 135475573
ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 137287562
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
CID 139071402
ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate
CID 138392034
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate
CID 135400524

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate?
The IUPAC name of ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate (CID 135518877) is ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate is CCOC(=O)C(/N=N/c1ccccc1)=C(O)CSc1ccc(C)cc1.
What is the InChIKey of ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate?
The InChIKey is NMBSTPDFXBAXMD-CXMJTVCHSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-24-19(23)18(21-20-15-7-5-4-6-8-15)17(22)13-25-16-11-9-14(2)10-12-16/h4-12,22H,3,13H2,1-2H3/b18-17?,21-20+.
What are the key properties of ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate?
ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate has a molecular weight of 356.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate is sourced from PubChem (CID 135518877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).