(Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C22H15FN4O3S — CID 18572548

IUPAC(Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H15FN4O3S/c23-18-4-1-5-19-21(18)25-22(31-19)26(14-16-3-2-12-24-13-16)20(28)11-8-15-6-9-17(10-7-15)27(29)30/h1-13H,14H2/b11-8-
InChIKeyRIMGLSWFDVVYET-FLIBITNWSA-N
MW434.45 g/mol
LogP4.99
Rot. Bonds6

About (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 18572548) has the molecular formula C22H15FN4O3S and a molecular weight of 434.45 g/mol. Its IUPAC name is (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID18572548
Molecular FormulaC22H15FN4O3S
Molecular Weight434.45 g/mol
Exact Mass434.08
IUPAC Name(Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H15FN4O3S/c23-18-4-1-5-19-21(18)25-22(31-19)26(14-16-3-2-12-24-13-16)20(28)11-8-15-6-9-17(10-7-15)27(29)30/h1-13H,14H2/b11-8-
InChIKeyRIMGLSWFDVVYET-FLIBITNWSA-N
XLogP4.99
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.99
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'}

Analyze (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 18572548) is (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1.
What is the InChIKey of (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is RIMGLSWFDVVYET-FLIBITNWSA-N. The full InChI is InChI=1S/C22H15FN4O3S/c23-18-4-1-5-19-21(18)25-22(31-19)26(14-16-3-2-12-24-13-16)20(28)11-8-15-6-9-17(10-7-15)27(29)30/h1-13H,14H2/b11-8-.
What are the key properties of (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 434.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 18572548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).