(E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide

C14H15N3O3S2 — CID 135499453

IUPAC(E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
SMILESCOc1ccccc1NC(=O)C(/C=N/C(=S)C(N)=S)=C(\C)O
InChIInChI=1S/C14H15N3O3S2/c1-8(18)9(7-16-14(22)12(15)21)13(19)17-10-5-3-4-6-11(10)20-2/h3-7,18H,1-2H3,(H2,15,21)(H,17,19)/b9-8+,16-7+
InChIKeyXDGVSULBTHGGLV-QMZHZPTBSA-N
MW337.43 g/mol
LogP2.15
Rot. Bonds4

About (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide

(E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide (PubChem CID 135499453) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
PubChem CID135499453
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name(E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
SMILESCOc1ccccc1NC(=O)C(/C=N/C(=S)C(N)=S)=C(\C)O
InChIInChI=1S/C14H15N3O3S2/c1-8(18)9(7-16-14(22)12(15)21)13(19)17-10-5-3-4-6-11(10)20-2/h3-7,18H,1-2H3,(H2,15,21)(H,17,19)/b9-8+,16-7+
InChIKeyXDGVSULBTHGGLV-QMZHZPTBSA-N
XLogP2.15
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 137265814
2-(2-methoxyanilino)-2-sulfanylideneacetamide
CID 15526121
ethane;(2-methoxyphenyl)urea
CID 143063924
N-(2-amino-2-sulfanylideneethyl)-N'-(2-methoxyphenyl)oxamide
CID 43316144
(Z)-4-(2-methoxyanilino)pent-3-en-2-one
CID 102222000
N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
3-amino-N-(2-methoxyphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877208
N'-(2-methoxyphenyl)propanedithioamide
CID 86107307
3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 147181871
2-(diaminomethylideneamino)-N-(2-methoxyphenyl)acetamide
CID 4991836
N'-[(4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 3615821
N-(2-methoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 2250526

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?
The IUPAC name of (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide (CID 135499453) is (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide.
What is the SMILES notation for (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?
The canonical SMILES for (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide is COc1ccccc1NC(=O)C(/C=N/C(=S)C(N)=S)=C(\C)O.
What is the InChIKey of (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?
The InChIKey is XDGVSULBTHGGLV-QMZHZPTBSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-8(18)9(7-16-14(22)12(15)21)13(19)17-10-5-3-4-6-11(10)20-2/h3-7,18H,1-2H3,(H2,15,21)(H,17,19)/b9-8+,16-7+.
What are the key properties of (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?
(E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide has a molecular weight of 337.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 135499453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).