methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

C18H14N4O9S2 — CID 5076207

IUPACmethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H14N4O9S2/c1-31-16(23)9-20-14-4-3-13(33(2,29)30)8-15(14)32-18(20)19-17(24)10-5-11(21(25)26)7-12(6-10)22(27)28/h3-8H,9H2,1-2H3/b19-18-
InChIKeyUBNCEGSVZDIOSP-HNENSFHCSA-N
MW494.46 g/mol
LogP1.84
Rot. Bonds6

About methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 5076207) has the molecular formula C18H14N4O9S2 and a molecular weight of 494.46 g/mol. Its IUPAC name is methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID5076207
Molecular FormulaC18H14N4O9S2
Molecular Weight494.46 g/mol
Exact Mass494.02
IUPAC Namemethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H14N4O9S2/c1-31-16(23)9-20-14-4-3-13(33(2,29)30)8-15(14)32-18(20)19-17(24)10-5-11(21(25)26)7-12(6-10)22(27)28/h3-8H,9H2,1-2H3/b19-18-
InChIKeyUBNCEGSVZDIOSP-HNENSFHCSA-N
XLogP1.84
TPSA181.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43985159
methyl 2-[2-(4-methylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851490
methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5094796
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4610326
methyl 2-[6-fluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4188390
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 5076207) is methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UBNCEGSVZDIOSP-HNENSFHCSA-N. The full InChI is InChI=1S/C18H14N4O9S2/c1-31-16(23)9-20-14-4-3-13(33(2,29)30)8-15(14)32-18(20)19-17(24)10-5-11(21(25)26)7-12(6-10)22(27)28/h3-8H,9H2,1-2H3/b19-18-.
What are the key properties of methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 494.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5076207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).