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

C22H15FN4O3S — CID 71962718

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H15FN4O3S/c23-17-6-9-19-20(12-17)31-22(25-19)26(14-16-2-1-11-24-13-16)21(28)10-5-15-3-7-18(8-4-15)27(29)30/h1-13H,14H2
InChIKeyNWPAJXPGZKFRJS-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.99
Rot. Bonds6

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 71962718) has the molecular formula C22H15FN4O3S and a molecular weight of 434.45 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID71962718
Molecular FormulaC22H15FN4O3S
Molecular Weight434.45 g/mol
Exact Mass434.08
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H15FN4O3S/c23-17-6-9-19-20(12-17)31-22(25-19)26(14-16-2-1-11-24-13-16)21(28)10-5-15-3-7-18(8-4-15)27(29)30/h1-13H,14H2
InChIKeyNWPAJXPGZKFRJS-UHFFFAOYSA-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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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71962719
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 16821540
(Z)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572486
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43965902
2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 16802775
(E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41110090
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 71962436
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40983297
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493674
2,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966883
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572562
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572544

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 71962718) is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is NWPAJXPGZKFRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O3S/c23-17-6-9-19-20(12-17)31-22(25-19)26(14-16-2-1-11-24-13-16)21(28)10-5-15-3-7-18(8-4-15)27(29)30/h1-13H,14H2.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
N-(6-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 N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71962718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).