(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile

C17H12N2O2S — CID 47049702

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile
SMILESCc1ccc(/C=C/C(=O)C(C#N)c2nc3ccccc3s2)o1
InChIInChI=1S/C17H12N2O2S/c1-11-6-7-12(21-11)8-9-15(20)13(10-18)17-19-14-4-2-3-5-16(14)22-17/h2-9,13H,1H3/b9-8+
InChIKeyAOSNPVWQINEMSI-CMDGGOBGSA-N
MW308.36 g/mol
LogP4.09
Rot. Bonds4

About (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile (PubChem CID 47049702) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile
PubChem CID47049702
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile
SMILESCc1ccc(/C=C/C(=O)C(C#N)c2nc3ccccc3s2)o1
InChIInChI=1S/C17H12N2O2S/c1-11-6-7-12(21-11)8-9-15(20)13(10-18)17-19-14-4-2-3-5-16(14)22-17/h2-9,13H,1H3/b9-8+
InChIKeyAOSNPVWQINEMSI-CMDGGOBGSA-N
XLogP4.09
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile
CID 94189734
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75620261
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 17493957
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile
CID 76888138
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile (CID 47049702) is (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile is Cc1ccc(/C=C/C(=O)C(C#N)c2nc3ccccc3s2)o1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile?
The InChIKey is AOSNPVWQINEMSI-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-11-6-7-12(21-11)8-9-15(20)13(10-18)17-19-14-4-2-3-5-16(14)22-17/h2-9,13H,1H3/b9-8+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile has a molecular weight of 308.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile is sourced from PubChem (CID 47049702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).