3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide

C21H16N4O3S2 — CID 4650922

IUPAC3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2ccc(Sc3nc4ccccc4s3)o2)c1
InChIInChI=1S/C21H16N4O3S2/c1-13(26)23-15-6-4-5-14(11-15)20(27)25-22-12-16-9-10-19(28-16)30-21-24-17-7-2-3-8-18(17)29-21/h2-12H,1H3,(H,23,26)(H,25,27)
InChIKeyKQLUZQSZBKOCHH-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.76
Rot. Bonds6

About 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide

3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 4650922) has the molecular formula C21H16N4O3S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
PubChem CID4650922
Molecular FormulaC21H16N4O3S2
Molecular Weight436.52 g/mol
Exact Mass436.07
IUPAC Name3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2ccc(Sc3nc4ccccc4s3)o2)c1
InChIInChI=1S/C21H16N4O3S2/c1-13(26)23-15-6-4-5-14(11-15)20(27)25-22-12-16-9-10-19(28-16)30-21-24-17-7-2-3-8-18(17)29-21/h2-12H,1H3,(H,23,26)(H,25,27)
InChIKeyKQLUZQSZBKOCHH-UHFFFAOYSA-N
XLogP4.76
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 46502215
N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide
CID 6020464
3-acetamido-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
CID 5427617
N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 124529566
3-acetamido-N-(furan-2-ylmethylideneamino)benzamide
CID 967548
3-methyl-N-[(E)-[5-(1,3-thiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 176948583
2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3311637
3-acetamido-N-[(4,5-dibromofuran-2-yl)methylideneamino]benzamide
CID 4675138
(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 126000497
N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 94845215
1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone
CID 113437421
(6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126086820

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide (CID 4650922) is 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide is CC(=O)Nc1cccc(C(=O)NN=Cc2ccc(Sc3nc4ccccc4s3)o2)c1.
What is the InChIKey of 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is KQLUZQSZBKOCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S2/c1-13(26)23-15-6-4-5-14(11-15)20(27)25-22-12-16-9-10-19(28-16)30-21-24-17-7-2-3-8-18(17)29-21/h2-12H,1H3,(H,23,26)(H,25,27).
What are the key properties of 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide?
3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 436.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 4650922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).