(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C22H15FN4O3S — CID 16821540

IUPAC(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H15FN4O3S/c23-17-7-8-19-20(12-17)31-22(25-19)26(14-16-4-2-10-24-13-16)21(28)9-6-15-3-1-5-18(11-15)27(29)30/h1-13H,14H2/b9-6+
InChIKeyDSTVAYOKXAPFCX-RMKNXTFCSA-N
MW434.45 g/mol
LogP4.99
Rot. Bonds6

About (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 16821540) has the molecular formula C22H15FN4O3S and a molecular weight of 434.45 g/mol. Its IUPAC name is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID16821540
Molecular FormulaC22H15FN4O3S
Molecular Weight434.45 g/mol
Exact Mass434.08
IUPAC Name(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H15FN4O3S/c23-17-7-8-19-20(12-17)31-22(25-19)26(14-16-4-2-10-24-13-16)21(28)9-6-15-3-1-5-18(11-15)27(29)30/h1-13H,14H2/b9-6+
InChIKeyDSTVAYOKXAPFCX-RMKNXTFCSA-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 (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-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

Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71962719
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71962718
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43965902
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493674
2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 16802775
(Z)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572486
(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18576660
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide
CID 44943160
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40983297
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962499
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18582113

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 16821540) is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is DSTVAYOKXAPFCX-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H15FN4O3S/c23-17-7-8-19-20(12-17)31-22(25-19)26(14-16-4-2-10-24-13-16)21(28)9-6-15-3-1-5-18(11-15)27(29)30/h1-13H,14H2/b9-6+.
What are the key properties of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-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 (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 16821540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).