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

C16H16N4O5S2 — CID 43941086

IUPACmethyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H16N4O5S2/c1-19-7-6-17-14(19)15(22)18-16-20(9-13(21)25-2)11-5-4-10(27(3,23)24)8-12(11)26-16/h4-8H,9H2,1-3H3/b18-16-
InChIKeyFLUCMFVZEJNETQ-VLGSPTGOSA-N
MW408.46 g/mol
LogP0.75
Rot. Bonds4

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

methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941086) has the molecular formula C16H16N4O5S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43941086
Molecular FormulaC16H16N4O5S2
Molecular Weight408.46 g/mol
Exact Mass408.06
IUPAC Namemethyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H16N4O5S2/c1-19-7-6-17-14(19)15(22)18-16-20(9-13(21)25-2)11-5-4-10(27(3,23)24)8-12(11)26-16/h4-8H,9H2,1-3H3/b18-16-
InChIKeyFLUCMFVZEJNETQ-VLGSPTGOSA-N
XLogP0.75
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5094796
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3307310
ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941356
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-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121045007
methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044555
methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4258149
methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938152

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 43941086) is methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is FLUCMFVZEJNETQ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H16N4O5S2/c1-19-7-6-17-14(19)15(22)18-16-20(9-13(21)25-2)11-5-4-10(27(3,23)24)8-12(11)26-16/h4-8H,9H2,1-3H3/b18-16-.
What are the key properties of methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 408.46 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).