methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C17H18N4O3S — CID 43940816

IUPACmethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H18N4O3S/c1-10-7-11(2)14-12(8-10)21(9-13(22)24-4)17(25-14)19-16(23)15-18-5-6-20(15)3/h5-8H,9H2,1-4H3/b19-17-
InChIKeyXAHUSXHBWDWJQZ-ZPHPHTNESA-N
MW358.42 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940816) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940816
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Namemethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H18N4O3S/c1-10-7-11(2)14-12(8-10)21(9-13(22)24-4)17(25-14)19-16(23)15-18-5-6-20(15)3/h5-8H,9H2,1-4H3/b19-17-
InChIKeyXAHUSXHBWDWJQZ-ZPHPHTNESA-N
XLogP1.97
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43940816) is methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2c(C)cc(C)cc21.
What is the InChIKey of methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XAHUSXHBWDWJQZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-7-11(2)14-12(8-10)21(9-13(22)24-4)17(25-14)19-16(23)15-18-5-6-20(15)3/h5-8H,9H2,1-4H3/b19-17-.
What are the key properties of methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 358.42 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).