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

C16H9F2N3O3S — CID 3974588

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C16H9F2N3O3S/c17-10-7-12(18)15-13(8-10)25-16(20-15)19-14(22)5-4-9-2-1-3-11(6-9)21(23)24/h1-8H,(H,19,20,22)
InChIKeyQYNHMSKTEXFTQZ-UHFFFAOYSA-N
MW361.33 g/mol
LogP4.13
Rot. Bonds4

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3974588) has the molecular formula C16H9F2N3O3S and a molecular weight of 361.33 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3974588
Molecular FormulaC16H9F2N3O3S
Molecular Weight361.33 g/mol
Exact Mass361.03
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C16H9F2N3O3S/c17-10-7-12(18)15-13(8-10)25-16(20-15)19-14(22)5-4-9-2-1-3-11(6-9)21(23)24/h1-8H,(H,19,20,22)
InChIKeyQYNHMSKTEXFTQZ-UHFFFAOYSA-N
XLogP4.13
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 54.13
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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 3560638
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 53268767
3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7193228
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6156088
(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 60578519
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
(E)-3-(3-nitrophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 6289668
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 3974588) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is QYNHMSKTEXFTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O3S/c17-10-7-12(18)15-13(8-10)25-16(20-15)19-14(22)5-4-9-2-1-3-11(6-9)21(23)24/h1-8H,(H,19,20,22).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 361.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3974588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).