(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide

C15H9N3OS2 — CID 943829

IUPAC(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C/c1ccc(-c2nc3ccccc3s2)o1)C(N)=S
InChIInChI=1S/C15H9N3OS2/c16-8-9(14(17)20)7-10-5-6-12(19-10)15-18-11-3-1-2-4-13(11)21-15/h1-7H,(H2,17,20)/b9-7-
InChIKeyDCGNIODAIUWLIW-CLFYSBASSA-N
MW311.39 g/mol
LogP3.75
Rot. Bonds3

About (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide

(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide (PubChem CID 943829) has the molecular formula C15H9N3OS2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
PubChem CID943829
Molecular FormulaC15H9N3OS2
Molecular Weight311.39 g/mol
Exact Mass311.02
IUPAC Name(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C/c1ccc(-c2nc3ccccc3s2)o1)C(N)=S
InChIInChI=1S/C15H9N3OS2/c16-8-9(14(17)20)7-10-5-6-12(19-10)15-18-11-3-1-2-4-13(11)21-15/h1-7H,(H2,17,20)/b9-7-
InChIKeyDCGNIODAIUWLIW-CLFYSBASSA-N
XLogP3.75
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366605
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 74671446
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3653005
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4685882
2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
CID 79323792
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
(2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile
CID 101236234

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide?
The IUPAC name of (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide (CID 943829) is (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide is N#C/C(=C/c1ccc(-c2nc3ccccc3s2)o1)C(N)=S.
What is the InChIKey of (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide?
The InChIKey is DCGNIODAIUWLIW-CLFYSBASSA-N. The full InChI is InChI=1S/C15H9N3OS2/c16-8-9(14(17)20)7-10-5-6-12(19-10)15-18-11-3-1-2-4-13(11)21-15/h1-7H,(H2,17,20)/b9-7-.
What are the key properties of (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide?
(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide has a molecular weight of 311.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 943829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).