3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one

C16H10N2O4S — CID 78905646

IUPAC3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1csc(-c2ccco2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O4S/c19-14(11-3-6-13(7-4-11)18(20)21)8-5-12-10-23-16(17-12)15-2-1-9-22-15/h1-10H
InChIKeyGQKQESQETGVQJB-UHFFFAOYSA-N
MW326.33 g/mol
LogP4.21
Rot. Bonds5

About 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one

3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 78905646) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID78905646
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1csc(-c2ccco2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O4S/c19-14(11-3-6-13(7-4-11)18(20)21)8-5-12-10-23-16(17-12)15-2-1-9-22-15/h1-10H
InChIKeyGQKQESQETGVQJB-UHFFFAOYSA-N
XLogP4.21
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
CID 78905650
3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78905666
N-[4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide
CID 72684481
(E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 47203621
N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 8832993
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 810799
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-[4-(4-nitrophenyl)sulfonylphenyl]acetamide
CID 30748123
4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
CID 78787124
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
7-fluoro-2-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethenyl]quinoline-4-carboxylic acid
CID 91941314
7-fluoro-2-[(E)-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethenyl]quinoline-4-carboxylic acid
CID 86776921
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 9448007

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (CID 78905646) is 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1csc(-c2ccco2)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is GQKQESQETGVQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4S/c19-14(11-3-6-13(7-4-11)18(20)21)8-5-12-10-23-16(17-12)15-2-1-9-22-15/h1-10H.
What are the key properties of 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 326.33 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 78905646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).