ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C18H13F2N3O5S — CID 4518504

IUPACethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H13F2N3O5S/c1-2-28-15(24)9-22-16-13(20)7-11(19)8-14(16)29-18(22)21-17(25)10-3-5-12(6-4-10)23(26)27/h3-8H,2,9H2,1H3/b21-18-
InChIKeyIMYDFSQZOUZACC-UZYVYHOESA-N
MW421.38 g/mol
LogP3.19
Rot. Bonds5

About ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4518504) has the molecular formula C18H13F2N3O5S and a molecular weight of 421.38 g/mol. Its IUPAC name is ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4518504
Molecular FormulaC18H13F2N3O5S
Molecular Weight421.38 g/mol
Exact Mass421.05
IUPAC Nameethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H13F2N3O5S/c1-2-28-15(24)9-22-16-13(20)7-11(19)8-14(16)29-18(22)21-17(25)10-3-5-12(6-4-10)23(26)27/h3-8H,2,9H2,1H3/b21-18-
InChIKeyIMYDFSQZOUZACC-UZYVYHOESA-N
XLogP3.19
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 4142753
ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41166262
ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927875
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4126300
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2151033
ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 5180068
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
ethyl 2-[4,6-difluoro-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4601448
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4133478
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 3332228
ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4651625
N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4518504) is ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IMYDFSQZOUZACC-UZYVYHOESA-N. The full InChI is InChI=1S/C18H13F2N3O5S/c1-2-28-15(24)9-22-16-13(20)7-11(19)8-14(16)29-18(22)21-17(25)10-3-5-12(6-4-10)23(26)27/h3-8H,2,9H2,1H3/b21-18-.
What are the key properties of ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 421.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4518504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).