(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide

C18H14N4O3S — CID 108748962

IUPAC(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1csc(-c2cccnc2)n1
InChIInChI=1S/C18H14N4O3S/c23-17(8-5-13-3-6-16(7-4-13)22(24)25)20-11-15-12-26-18(21-15)14-2-1-9-19-10-14/h1-10,12H,11H2,(H,20,23)/b8-5+
InChIKeyVMUNOALXHVZEST-VMPITWQZSA-N
MW366.40 g/mol
LogP3.44
Rot. Bonds6

About (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide

(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide (PubChem CID 108748962) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
PubChem CID108748962
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1csc(-c2cccnc2)n1
InChIInChI=1S/C18H14N4O3S/c23-17(8-5-13-3-6-16(7-4-13)22(24)25)20-11-15-12-26-18(21-15)14-2-1-9-19-10-14/h1-10,12H,11H2,(H,20,23)/b8-5+
InChIKeyVMUNOALXHVZEST-VMPITWQZSA-N
XLogP3.44
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.44
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

2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749019
(E)-3-(4-nitrophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]prop-2-enamide
CID 108738487
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108737566
(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 16867702
4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749012
(E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121116516
N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 61280471
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108745892
2-(4-bromophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749094
5-oxo-5-phenyl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pentanamide
CID 108749073
N-(pyridin-3-ylmethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084438
(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 61000049

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide (CID 108748962) is (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1csc(-c2cccnc2)n1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The InChIKey is VMUNOALXHVZEST-VMPITWQZSA-N. The full InChI is InChI=1S/C18H14N4O3S/c23-17(8-5-13-3-6-16(7-4-13)22(24)25)20-11-15-12-26-18(21-15)14-2-1-9-19-10-14/h1-10,12H,11H2,(H,20,23)/b8-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide has a molecular weight of 366.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 108748962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).