[(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate

C14H12INO3S — CID 6233139

IUPAC[(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1I
InChIInChI=1S/C14H12INO3S/c1-9(13-4-3-7-20-13)16-19-14(17)10-5-6-12(18-2)11(15)8-10/h3-8H,1-2H3/b16-9-
InChIKeyVOWZHWQMOQBXPL-SXGWCWSVSA-N
MW401.23 g/mol
LogP3.94
Rot. Bonds4

About [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate

[(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate (PubChem CID 6233139) has the molecular formula C14H12INO3S and a molecular weight of 401.23 g/mol. Its IUPAC name is [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate.

Molecular Properties

Compound Name[(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate
PubChem CID6233139
Molecular FormulaC14H12INO3S
Molecular Weight401.23 g/mol
Exact Mass400.96
IUPAC Name[(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1I
InChIInChI=1S/C14H12INO3S/c1-9(13-4-3-7-20-13)16-19-14(17)10-5-6-12(18-2)11(15)8-10/h3-8H,1-2H3/b16-9-
InChIKeyVOWZHWQMOQBXPL-SXGWCWSVSA-N
XLogP3.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate
CID 6233145
[(Z)-1-thiophen-2-ylethylideneamino] 3,4,5-triethoxybenzoate
CID 6160907
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402037
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
3-bromo-4-methoxy-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5259004
[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
CID 127243813
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 19324251
(1-thiophen-2-ylethylideneamino) 2-(4-chloro-2-methylphenoxy)acetate
CID 4928280
[(Z)-1-thiophen-2-ylethylideneamino] 3-chloro-1-benzothiophene-2-carboxylate
CID 6233138
N-[[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753151
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
CID 9176511

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate?
The IUPAC name of [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate (CID 6233139) is [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate.
What is the SMILES notation for [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate?
The canonical SMILES for [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate is COc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1I.
What is the InChIKey of [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate?
The InChIKey is VOWZHWQMOQBXPL-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H12INO3S/c1-9(13-4-3-7-20-13)16-19-14(17)10-5-6-12(18-2)11(15)8-10/h3-8H,1-2H3/b16-9-.
What are the key properties of [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate?
[(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate has a molecular weight of 401.23 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate is sourced from PubChem (CID 6233139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).