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

C16H16N4O3S — CID 43940870

IUPACmethyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2cc(C)ccc21
InChIInChI=1S/C16H16N4O3S/c1-10-4-5-11-12(8-10)24-16(20(11)9-13(21)23-3)18-15(22)14-17-6-7-19(14)2/h4-8H,9H2,1-3H3/b18-16-
InChIKeyBVNMAOPVKJYUPQ-VLGSPTGOSA-N
MW344.40 g/mol
LogP1.66
Rot. Bonds3

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

methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940870) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940870
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2cc(C)ccc21
InChIInChI=1S/C16H16N4O3S/c1-10-4-5-11-12(8-10)24-16(20(11)9-13(21)23-3)18-15(22)14-17-6-7-19(14)2/h4-8H,9H2,1-3H3/b18-16-
InChIKeyBVNMAOPVKJYUPQ-VLGSPTGOSA-N
XLogP1.66
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43940870) is methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BVNMAOPVKJYUPQ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10-4-5-11-12(8-10)24-16(20(11)9-13(21)23-3)18-15(22)14-17-6-7-19(14)2/h4-8H,9H2,1-3H3/b18-16-.
What are the key properties of methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 344.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).