[(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate

C17H18N2O2S — CID 19296276

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C\C(=O)O/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-12(2)14-8-5-13(6-9-14)7-10-16(20)21-19-17(18)15-4-3-11-22-15/h3-12H,1-2H3,(H2,18,19)/b10-7-
InChIKeyCYAHUMWTLAFZOP-YFHOEESVSA-N
MW314.41 g/mol
LogP3.75
Rot. Bonds5

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 19296276) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID19296276
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C\C(=O)O/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-12(2)14-8-5-13(6-9-14)7-10-16(20)21-19-17(18)15-4-3-11-22-15/h3-12H,1-2H3,(H2,18,19)/b10-7-
InChIKeyCYAHUMWTLAFZOP-YFHOEESVSA-N
XLogP3.75
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(thiophen-2-yl)methylidene]amino] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19296248
[(Z)-1-thiophen-2-ylethylideneamino] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6390063
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19295940
propan-2-yl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 67541560
ethane;(E)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 142207666
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
[(Z)-[amino(phenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19289952
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7574706
3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558628
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 19296276) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C\C(=O)O/N=C(\N)c2cccs2)cc1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is CYAHUMWTLAFZOP-YFHOEESVSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12(2)14-8-5-13(6-9-14)7-10-16(20)21-19-17(18)15-4-3-11-22-15/h3-12H,1-2H3,(H2,18,19)/b10-7-.
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 314.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 19296276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).