2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile

C13H10N2O2S — CID 3752983

IUPAC2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
SMILESCC(=O)c1sc(C(C#N)=Cc2ccco2)nc1C
InChIInChI=1S/C13H10N2O2S/c1-8-12(9(2)16)18-13(15-8)10(7-14)6-11-4-3-5-17-11/h3-6H,1-2H3
InChIKeyAPKSVEAXEGOONN-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.31
Rot. Bonds3

About 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile (PubChem CID 3752983) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
PubChem CID3752983
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
SMILESCC(=O)c1sc(C(C#N)=Cc2ccco2)nc1C
InChIInChI=1S/C13H10N2O2S/c1-8-12(9(2)16)18-13(15-8)10(7-14)6-11-4-3-5-17-11/h3-6H,1-2H3
InChIKeyAPKSVEAXEGOONN-UHFFFAOYSA-N
XLogP3.31
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyano-2-(furan-2-yl)ethenyl]acetamide
CID 85106709
(Z)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7070992
methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8965360
(Z)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
CID 21230617
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 2856446
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7372709
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695689
(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile
CID 7172716
ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135503432
(Z)-3-(furan-2-yl)-2-(1H-indol-2-yl)prop-2-enenitrile
CID 164576071

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile (CID 3752983) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile is CC(=O)c1sc(C(C#N)=Cc2ccco2)nc1C.
What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile?
The InChIKey is APKSVEAXEGOONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-8-12(9(2)16)18-13(15-8)10(7-14)6-11-4-3-5-17-11/h3-6H,1-2H3.
What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile?
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile has a molecular weight of 258.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3752983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).