methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

C17H11FN4O7S — CID 5169117

IUPACmethyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(F)c21
InChIInChI=1S/C17H11FN4O7S/c1-29-14(23)8-20-15-12(18)3-2-4-13(15)30-17(20)19-16(24)9-5-10(21(25)26)7-11(6-9)22(27)28/h2-7H,8H2,1H3/b19-17-
InChIKeyLCMWEMKSADQSAA-ZPHPHTNESA-N
MW434.36 g/mol
LogP2.57
Rot. Bonds5

About methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 5169117) has the molecular formula C17H11FN4O7S and a molecular weight of 434.36 g/mol. Its IUPAC name is methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID5169117
Molecular FormulaC17H11FN4O7S
Molecular Weight434.36 g/mol
Exact Mass434.03
IUPAC Namemethyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(F)c21
InChIInChI=1S/C17H11FN4O7S/c1-29-14(23)8-20-15-12(18)3-2-4-13(15)30-17(20)19-16(24)9-5-10(21(25)26)7-11(6-9)22(27)28/h2-7H,8H2,1H3/b19-17-
InChIKeyLCMWEMKSADQSAA-ZPHPHTNESA-N
XLogP2.57
TPSA146.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152719
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4565809
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4096768
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4536905
methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4090650
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3578267
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 5169117) is methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(F)c21.
What is the InChIKey of methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LCMWEMKSADQSAA-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H11FN4O7S/c1-29-14(23)8-20-15-12(18)3-2-4-13(15)30-17(20)19-16(24)9-5-10(21(25)26)7-11(6-9)22(27)28/h2-7H,8H2,1H3/b19-17-.
What are the key properties of methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 434.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5169117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).