3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one

C18H10F2INOS — CID 142862565

IUPAC3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one
SMILESO=C1C(=C=I2=CC(F)=CC(F)=C2)c2ccccc2N1c1ccsc1
InChIInChI=1S/C18H10F2INOS/c19-12-7-13(20)9-21(8-12)10-16-15-3-1-2-4-17(15)22(18(16)23)14-5-6-24-11-14/h1-9,11H
InChIKeyOTGZVQVAVGNVHK-UHFFFAOYSA-N
MW453.25 g/mol
LogP5.20
Rot. Bonds1

About 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one

3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one (PubChem CID 142862565) has the molecular formula C18H10F2INOS and a molecular weight of 453.25 g/mol. Its IUPAC name is 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one.

Molecular Properties

Compound Name3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one
PubChem CID142862565
Molecular FormulaC18H10F2INOS
Molecular Weight453.25 g/mol
Exact Mass452.95
IUPAC Name3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one
SMILESO=C1C(=C=I2=CC(F)=CC(F)=C2)c2ccccc2N1c1ccsc1
InChIInChI=1S/C18H10F2INOS/c19-12-7-13(20)9-21(8-12)10-16-15-3-1-2-4-17(15)22(18(16)23)14-5-6-24-11-14/h1-9,11H
InChIKeyOTGZVQVAVGNVHK-UHFFFAOYSA-N
XLogP5.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.25
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-3-ylindole-2,3-dione
CID 22022431
3-(4-iodophenyl)imino-1-thiophen-3-ylindol-2-one
CID 10477766
3-(4-phenylphenyl)imino-1-thiophen-3-ylindol-2-one
CID 10385124
3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one
CID 142957201
(2R)-3-(4-fluorophenyl)-2-thiophen-3-yl-1,2-dihydroquinazolin-4-one
CID 9007316
3-diazo-1-phenylquinoline-2,4-dione
CID 142772637
1-(4-bromophenyl)indole-2,3-dione
CID 53359241
(2E)-1-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-3-oxoindol-2-ylidene]indol-3-one
CID 12067382
(5R)-5-methyl-3-thiophen-3-ylimidazolidine-2,4-dione
CID 130816453
2-[2-(difluoromethyl)phenyl]isoindole-1,3-dione
CID 168518946
2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67616839
2-fluoro-6-thiophen-3-ylbenzaldehyde
CID 86672857

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one?
The IUPAC name of 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one (CID 142862565) is 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one.
What is the SMILES notation for 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one?
The canonical SMILES for 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one is O=C1C(=C=I2=CC(F)=CC(F)=C2)c2ccccc2N1c1ccsc1.
What is the InChIKey of 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one?
The InChIKey is OTGZVQVAVGNVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2INOS/c19-12-7-13(20)9-21(8-12)10-16-15-3-1-2-4-17(15)22(18(16)23)14-5-6-24-11-14/h1-9,11H.
What are the key properties of 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one?
3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one has a molecular weight of 453.25 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one is sourced from PubChem (CID 142862565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).