N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide

C21H16N4O4S — CID 176602239

IUPACN-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide
SMILESN/N=C(\N)NC(=O)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O
InChIInChI=1S/C21H16N4O4S/c22-21(25-23)24-20(28)14-9-11(5-7-15(14)26)16-8-6-12(29-16)10-18-19(27)13-3-1-2-4-17(13)30-18/h1-10,26H,23H2,(H3,22,24,25,28)/b18-10-
InChIKeyXMOJCBUJYQXUSC-ZDLGFXPLSA-N
MW420.45 g/mol
LogP2.90
Rot. Bonds3

About N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide

N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide (PubChem CID 176602239) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide
PubChem CID176602239
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC NameN-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide
SMILESN/N=C(\N)NC(=O)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O
InChIInChI=1S/C21H16N4O4S/c22-21(25-23)24-20(28)14-9-11(5-7-15(14)26)16-8-6-12(29-16)10-18-19(27)13-3-1-2-4-17(13)30-18/h1-10,26H,23H2,(H3,22,24,25,28)/b18-10-
InChIKeyXMOJCBUJYQXUSC-ZDLGFXPLSA-N
XLogP2.90
TPSA143.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?
The IUPAC name of N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide (CID 176602239) is N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?
The canonical SMILES for N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide is N/N=C(\N)NC(=O)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O.
What is the InChIKey of N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?
The InChIKey is XMOJCBUJYQXUSC-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H16N4O4S/c22-21(25-23)24-20(28)14-9-11(5-7-15(14)26)16-8-6-12(29-16)10-18-19(27)13-3-1-2-4-17(13)30-18/h1-10,26H,23H2,(H3,22,24,25,28)/b18-10-.
What are the key properties of N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?
N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide has a molecular weight of 420.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-C-aminocarbonohydrazonoyl]-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide is sourced from PubChem (CID 176602239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).