2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide

C21H14N4O2S2 — CID 3271810

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide
SMILESN#Cc1ccc(-c2ccc(C=NNC(=O)CSc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C21H14N4O2S2/c22-11-14-5-7-15(8-6-14)18-10-9-16(27-18)12-23-25-20(26)13-28-21-24-17-3-1-2-4-19(17)29-21/h1-10,12H,13H2,(H,25,26)
InChIKeyROVJMDCHHSVGKU-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.67
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 3271810) has the molecular formula C21H14N4O2S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID3271810
Molecular FormulaC21H14N4O2S2
Molecular Weight418.50 g/mol
Exact Mass418.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide
SMILESN#Cc1ccc(-c2ccc(C=NNC(=O)CSc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C21H14N4O2S2/c22-11-14-5-7-15(8-6-14)18-10-9-16(27-18)12-23-25-20(26)13-28-21-24-17-3-1-2-4-19(17)29-21/h1-10,12H,13H2,(H,25,26)
InChIKeyROVJMDCHHSVGKU-UHFFFAOYSA-N
XLogP4.67
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5-phenylfuran-2-yl)methylideneamino]acetamide
CID 4709951
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6196621
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 3259783
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-phenylfuran-2-yl)methylideneamino]acetamide
CID 3800802
N-[(E)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 126028192
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6877463
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
N-[(E)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 126024433

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide (CID 3271810) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide is N#Cc1ccc(-c2ccc(C=NNC(=O)CSc3nc4ccccc4s3)o2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is ROVJMDCHHSVGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S2/c22-11-14-5-7-15(8-6-14)18-10-9-16(27-18)12-23-25-20(26)13-28-21-24-17-3-1-2-4-19(17)29-21/h1-10,12H,13H2,(H,25,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 418.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 3271810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).