(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide

C17H13N3O4S — CID 16867702

IUPAC(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)NCc1cc(-c2cccs2)on1
InChIInChI=1S/C17H13N3O4S/c21-17(8-5-12-3-6-14(7-4-12)20(22)23)18-11-13-10-15(24-19-13)16-2-1-9-25-16/h1-10H,11H2,(H,18,21)/b8-5-
InChIKeyKKLNHUIMTCEAMH-YVMONPNESA-N
MW355.38 g/mol
LogP3.64
Rot. Bonds6

About (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide

(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide (PubChem CID 16867702) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide
PubChem CID16867702
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)NCc1cc(-c2cccs2)on1
InChIInChI=1S/C17H13N3O4S/c21-17(8-5-12-3-6-14(7-4-12)20(22)23)18-11-13-10-15(24-19-13)16-2-1-9-25-16/h1-10H,11H2,(H,18,21)/b8-5-
InChIKeyKKLNHUIMTCEAMH-YVMONPNESA-N
XLogP3.64
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
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

(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108737566
(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108748962
(E)-3-(4-nitrophenyl)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 2104472
N-(3-methyl-1,2-oxazol-5-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 75110444
N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 171136454
(E)-3-(4-nitrophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]prop-2-enamide
CID 108738487
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8651891
(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122264693
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 61000049
(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 78985779

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide (CID 16867702) is (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide is O=C(/C=C\c1ccc([N+](=O)[O-])cc1)NCc1cc(-c2cccs2)on1.
What is the InChIKey of (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide?
The InChIKey is KKLNHUIMTCEAMH-YVMONPNESA-N. The full InChI is InChI=1S/C17H13N3O4S/c21-17(8-5-12-3-6-14(7-4-12)20(22)23)18-11-13-10-15(24-19-13)16-2-1-9-25-16/h1-10H,11H2,(H,18,21)/b8-5-.
What are the key properties of (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide?
(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide has a molecular weight of 355.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 16867702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).