3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide

C21H14N4O4S2 — CID 74671446

IUPAC3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H14N4O4S2/c22-12-13(20(26)24-14-5-8-16(9-6-14)31(23,27)28)11-15-7-10-18(29-15)21-25-17-3-1-2-4-19(17)30-21/h1-11H,(H,24,26)(H2,23,27,28)
InChIKeyUBMNNFBJKMPIQA-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.75
Rot. Bonds5

About 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide

3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 74671446) has the molecular formula C21H14N4O4S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID74671446
Molecular FormulaC21H14N4O4S2
Molecular Weight450.50 g/mol
Exact Mass450.05
IUPAC Name3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H14N4O4S2/c22-12-13(20(26)24-14-5-8-16(9-6-14)31(23,27)28)11-15-7-10-18(29-15)21-25-17-3-1-2-4-19(17)30-21/h1-11H,(H,24,26)(H2,23,27,28)
InChIKeyUBMNNFBJKMPIQA-UHFFFAOYSA-N
XLogP3.75
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(4-sulfamoylphenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 3137858
(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 943829
2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4571773
(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 126000497
(E)-2-cyano-3-(furan-2-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 788171
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137908
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366605
5-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 4586039
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (CID 74671446) is 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is N#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is UBMNNFBJKMPIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S2/c22-12-13(20(26)24-14-5-8-16(9-6-14)31(23,27)28)11-15-7-10-18(29-15)21-25-17-3-1-2-4-19(17)30-21/h1-11H,(H,24,26)(H2,23,27,28).
What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 450.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 74671446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).