(E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid

C15H14BrN3O2S — CID 142618251

IUPAC(E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H14BrN3O2S/c16-11-5-1-9(2-6-11)10-3-7-12(8-4-10)22-14(17)13(19-18)15(20)21/h1-8,19H,17-18H2,(H,20,21)/b14-13+
InChIKeyVESKXDYWLXLWPH-BUHFOSPRSA-N
MW380.27 g/mol
LogP2.88
Rot. Bonds5

About (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid

(E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid (PubChem CID 142618251) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
PubChem CID142618251
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name(E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H14BrN3O2S/c16-11-5-1-9(2-6-11)10-3-7-12(8-4-10)22-14(17)13(19-18)15(20)21/h1-8,19H,17-18H2,(H,20,21)/b14-13+
InChIKeyVESKXDYWLXLWPH-BUHFOSPRSA-N
XLogP2.88
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate
CID 139449064
[(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate
CID 129234389
(4-bromophenyl)sulfanylcarbamic acid
CID 21481697
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
S-(4-bromophenyl) prop-2-enethioate
CID 57182888
[4-(4-bromophenyl)phenyl] carbamate
CID 151826430
3-(4-bromophenyl)furan-2-carbohydrazide
CID 152516490
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid
CID 174547158
S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate
CID 100922757
1-[4-(4-bromophenyl)phenyl]-2-hydroxyethanone
CID 123191704
N',N'-bis(4-bromophenyl)oxamide
CID 154267801

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid (CID 142618251) is (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid?
The InChIKey is VESKXDYWLXLWPH-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c16-11-5-1-9(2-6-11)10-3-7-12(8-4-10)22-14(17)13(19-18)15(20)21/h1-8,19H,17-18H2,(H,20,21)/b14-13+.
What are the key properties of (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid?
(E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid has a molecular weight of 380.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 142618251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).