(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C22H15FN4O3S — CID 18587410

IUPAC(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccncc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H15FN4O3S/c23-17-4-7-19-20(13-17)31-22(25-19)26(14-16-9-11-24-12-10-16)21(28)8-3-15-1-5-18(6-2-15)27(29)30/h1-13H,14H2/b8-3+
InChIKeyHVDNCMVTHIOZHY-FPYGCLRLSA-N
MW434.45 g/mol
LogP4.99
Rot. Bonds6

About (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 18587410) 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-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID18587410
Molecular FormulaC22H15FN4O3S
Molecular Weight434.45 g/mol
Exact Mass434.08
IUPAC Name(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccncc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H15FN4O3S/c23-17-4-7-19-20(13-17)31-22(25-19)26(14-16-9-11-24-12-10-16)21(28)8-3-15-1-5-18(6-2-15)27(29)30/h1-13H,14H2/b8-3+
InChIKeyHVDNCMVTHIOZHY-FPYGCLRLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 18587410) is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccncc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is HVDNCMVTHIOZHY-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H15FN4O3S/c23-17-4-7-19-20(13-17)31-22(25-19)26(14-16-9-11-24-12-10-16)21(28)8-3-15-1-5-18(6-2-15)27(29)30/h1-13H,14H2/b8-3+.
What are the key properties of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-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-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 18587410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).