(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

C19H13F2N3O3S — CID 60578519

IUPAC(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ncc(Cc2ccc(F)cc2F)s1
InChIInChI=1S/C19H13F2N3O3S/c20-14-6-5-13(17(21)10-14)9-16-11-22-19(28-16)23-18(25)7-4-12-2-1-3-15(8-12)24(26)27/h1-8,10-11H,9H2,(H,22,23,25)/b7-4+
InChIKeyHUZOAGQBSPXIFT-QPJJXVBHSA-N
MW401.39 g/mol
LogP4.57
Rot. Bonds6

About (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 60578519) has the molecular formula C19H13F2N3O3S and a molecular weight of 401.39 g/mol. Its IUPAC name is (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID60578519
Molecular FormulaC19H13F2N3O3S
Molecular Weight401.39 g/mol
Exact Mass401.06
IUPAC Name(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ncc(Cc2ccc(F)cc2F)s1
InChIInChI=1S/C19H13F2N3O3S/c20-14-6-5-13(17(21)10-14)9-16-11-22-19(28-16)23-18(25)7-4-12-2-1-3-15(8-12)24(26)27/h1-8,10-11H,9H2,(H,22,23,25)/b7-4+
InChIKeyHUZOAGQBSPXIFT-QPJJXVBHSA-N
XLogP4.57
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 7535975
(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 60578713
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3974588
(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 60578744
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 60578603
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4673747
N-[5-(4-fluorophenoxy)-2-pyridinyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72687254
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 60578519) is (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ncc(Cc2ccc(F)cc2F)s1.
What is the InChIKey of (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is HUZOAGQBSPXIFT-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H13F2N3O3S/c20-14-6-5-13(17(21)10-14)9-16-11-22-19(28-16)23-18(25)7-4-12-2-1-3-15(8-12)24(26)27/h1-8,10-11H,9H2,(H,22,23,25)/b7-4+.
What are the key properties of (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 401.39 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 60578519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).