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

C22H14F2N4O3S — CID 16821568

IUPAC(E)-N-(4,6-difluoro-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)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H14F2N4O3S/c23-16-10-18(24)21-19(11-16)32-22(26-21)27(13-15-4-2-8-25-12-15)20(29)7-6-14-3-1-5-17(9-14)28(30)31/h1-12H,13H2/b7-6+
InChIKeyIUNIZRQJWPNRFF-VOTSOKGWSA-N
MW452.44 g/mol
LogP5.12
Rot. Bonds6

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

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 16821568) has the molecular formula C22H14F2N4O3S and a molecular weight of 452.44 g/mol. Its IUPAC name is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID16821568
Molecular FormulaC22H14F2N4O3S
Molecular Weight452.44 g/mol
Exact Mass452.08
IUPAC Name(E)-N-(4,6-difluoro-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)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H14F2N4O3S/c23-16-10-18(24)21-19(11-16)32-22(26-21)27(13-15-4-2-8-25-12-15)20(29)7-6-14-3-1-5-17(9-14)28(30)31/h1-12H,13H2/b7-6+
InChIKeyIUNIZRQJWPNRFF-VOTSOKGWSA-N
XLogP5.12
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.12
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 16821568) is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4,6-difluoro-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)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is IUNIZRQJWPNRFF-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H14F2N4O3S/c23-16-10-18(24)21-19(11-16)32-22(26-21)27(13-15-4-2-8-25-12-15)20(29)7-6-14-3-1-5-17(9-14)28(30)31/h1-12H,13H2/b7-6+.
What are the key properties of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 452.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 16821568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).