(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile

C20H12N2O3S — CID 9366605

IUPAC(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
SMILESCc1occc1C(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C20H12N2O3S/c1-12-15(8-9-24-12)19(23)13(11-21)10-14-6-7-17(25-14)20-22-16-4-2-3-5-18(16)26-20/h2-10H,1H3/b13-10+
InChIKeySNBRECPARBWTBG-JLHYYAGUSA-N
MW360.39 g/mol
LogP5.25
Rot. Bonds4

About (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile

(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile (PubChem CID 9366605) has the molecular formula C20H12N2O3S and a molecular weight of 360.39 g/mol. Its IUPAC name is (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
PubChem CID9366605
Molecular FormulaC20H12N2O3S
Molecular Weight360.39 g/mol
Exact Mass360.06
IUPAC Name(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
SMILESCc1occc1C(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C20H12N2O3S/c1-12-15(8-9-24-12)19(23)13(11-21)10-14-6-7-17(25-14)20-22-16-4-2-3-5-18(16)26-20/h2-10H,1H3/b13-10+
InChIKeySNBRECPARBWTBG-JLHYYAGUSA-N
XLogP5.25
TPSA80.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4571773
(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 943829
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 74671446
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
CID 79323792
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4685882
(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 9447818
2-(2-methylfuran-3-yl)-1,3-benzothiazole
CID 3264944
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 78905861
1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione
CID 43321384

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile (CID 9366605) is (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile is Cc1occc1C(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
The InChIKey is SNBRECPARBWTBG-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H12N2O3S/c1-12-15(8-9-24-12)19(23)13(11-21)10-14-6-7-17(25-14)20-22-16-4-2-3-5-18(16)26-20/h2-10H,1H3/b13-10+.
What are the key properties of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile has a molecular weight of 360.39 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9366605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).