[[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate

C24H16ClNO4S — CID 134461037

IUPAC[[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate
SMILESCC(=O)ON=C(Cl)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C24H16ClNO4S/c1-15(27)30-26-24(25)17-8-12-20(13-9-17)31-19-10-6-16(7-11-19)23(28)22-14-18-4-2-3-5-21(18)29-22/h2-14H,1H3
InChIKeyIFVIXMCENLVCBM-UHFFFAOYSA-N
MW449.92 g/mol
LogP6.28
Rot. Bonds6

About [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate

[[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate (PubChem CID 134461037) has the molecular formula C24H16ClNO4S and a molecular weight of 449.92 g/mol. Its IUPAC name is [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate.

Molecular Properties

Compound Name[[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate
PubChem CID134461037
Molecular FormulaC24H16ClNO4S
Molecular Weight449.92 g/mol
Exact Mass449.05
IUPAC Name[[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate
SMILESCC(=O)ON=C(Cl)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C24H16ClNO4S/c1-15(27)30-26-24(25)17-8-12-20(13-9-17)31-19-10-6-16(7-11-19)23(28)22-14-18-4-2-3-5-21(18)29-22/h2-14H,1H3
InChIKeyIFVIXMCENLVCBM-UHFFFAOYSA-N
XLogP6.28
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate
CID 53467236
1-benzofuran-2-yl-(4-propan-2-yloxyphenyl)methanone
CID 29075985
[(E)-[chloro-(4-methoxyphenyl)methylidene]amino] acetate
CID 88820123
1-[4-(1-benzofuran-2-carbonyl)thiophen-2-yl]ethanone
CID 3747512
N-[2-[4-(1-benzofuran-2-carbonyl)phenyl]ethyl]acetamide
CID 17468740
1-(1-benzofuran-2-yl)ethanone
CID 15435
1-benzofuran-2-yl-(5-methylfuran-3-yl)methanone
CID 115807026
1-benzofuran-2-yl-(4-pyrrolidin-1-ylphenyl)methanone
CID 168514058
N-[4-(1-benzofuran-2-carbonyl)phenyl]-2-methoxybenzamide
CID 42571061
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1-benzofuran-2-carboxamide
CID 91260047
[(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate
CID 129159667
2-[[4-(1-benzofuran-2-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339945

Frequently Asked Questions

What is the IUPAC name of [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate?
The IUPAC name of [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate (CID 134461037) is [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate.
What is the SMILES notation for [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate?
The canonical SMILES for [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate is CC(=O)ON=C(Cl)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1.
What is the InChIKey of [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate?
The InChIKey is IFVIXMCENLVCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO4S/c1-15(27)30-26-24(25)17-8-12-20(13-9-17)31-19-10-6-16(7-11-19)23(28)22-14-18-4-2-3-5-21(18)29-22/h2-14H,1H3.
What are the key properties of [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate?
[[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate has a molecular weight of 449.92 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate is sourced from PubChem (CID 134461037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).