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

C19H13F2N3O4S — CID 1347731

IUPAC(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H13F2N3O4S/c20-18(21)28-16-8-7-14(24(26)27)10-13(16)6-9-17(25)23-19-22-15(11-29-19)12-4-2-1-3-5-12/h1-11,18H,(H,22,23,25)/b9-6+
InChIKeyIHFRRMHIESDHBT-RMKNXTFCSA-N
MW417.39 g/mol
LogP4.97
Rot. Bonds7

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

(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 1347731) has the molecular formula C19H13F2N3O4S and a molecular weight of 417.39 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID1347731
Molecular FormulaC19H13F2N3O4S
Molecular Weight417.39 g/mol
Exact Mass417.06
IUPAC Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H13F2N3O4S/c20-18(21)28-16-8-7-14(24(26)27)10-13(16)6-9-17(25)23-19-22-15(11-29-19)12-4-2-1-3-5-12/h1-11,18H,(H,22,23,25)/b9-6+
InChIKeyIHFRRMHIESDHBT-RMKNXTFCSA-N
XLogP4.97
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
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

2-(difluoromethoxy)-5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 112806003
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577731
3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1304786
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17341095
(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 8780770
3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3638700
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077
3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3481545
3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4287739
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43040220

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 1347731) is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is IHFRRMHIESDHBT-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H13F2N3O4S/c20-18(21)28-16-8-7-14(24(26)27)10-13(16)6-9-17(25)23-19-22-15(11-29-19)12-4-2-1-3-5-12/h1-11,18H,(H,22,23,25)/b9-6+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 417.39 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1347731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).