N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide

C20H15N3O3S — CID 168893632

IUPACN'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide
SMILESN/N=C(\N)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O
InChIInChI=1S/C20H15N3O3S/c21-20(23-22)14-9-11(5-7-15(14)24)16-8-6-12(26-16)10-18-19(25)13-3-1-2-4-17(13)27-18/h1-10,24H,22H2,(H2,21,23)/b18-10-
InChIKeyKMNCHGYPKOFXRN-ZDLGFXPLSA-N
MW377.43 g/mol
LogP3.56
Rot. Bonds3

About N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide

N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide (PubChem CID 168893632) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide
PubChem CID168893632
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC NameN'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide
SMILESN/N=C(\N)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O
InChIInChI=1S/C20H15N3O3S/c21-20(23-22)14-9-11(5-7-15(14)24)16-8-6-12(26-16)10-18-19(25)13-3-1-2-4-17(13)27-18/h1-10,24H,22H2,(H2,21,23)/b18-10-
InChIKeyKMNCHGYPKOFXRN-ZDLGFXPLSA-N
XLogP3.56
TPSA114.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide
CID 168893620
(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 50883720
(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 2243734
2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 4532460
2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 3104017
N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide
CID 168893579
3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
CID 168893561
(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 138675424
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648
2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
CID 91010798
2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 700355
2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 75575234

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide?
The IUPAC name of N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide (CID 168893632) is N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide.
What is the SMILES notation for N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide?
The canonical SMILES for N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide is N/N=C(\N)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O.
What is the InChIKey of N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide?
The InChIKey is KMNCHGYPKOFXRN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H15N3O3S/c21-20(23-22)14-9-11(5-7-15(14)24)16-8-6-12(26-16)10-18-19(25)13-3-1-2-4-17(13)27-18/h1-10,24H,22H2,(H2,21,23)/b18-10-.
What are the key properties of N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide?
N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide has a molecular weight of 377.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 168893632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).