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

C18H20N4O3S — CID 43940843

IUPACethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2c(C)cc(C)cc21
InChIInChI=1S/C18H20N4O3S/c1-5-25-14(23)10-22-13-9-11(2)8-12(3)15(13)26-18(22)20-17(24)16-19-6-7-21(16)4/h6-9H,5,10H2,1-4H3/b20-18-
InChIKeyLJJYPFBWGLTRGG-ZZEZOPTASA-N
MW372.45 g/mol
LogP2.36
Rot. Bonds4

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

ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940843) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940843
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Nameethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2c(C)cc(C)cc21
InChIInChI=1S/C18H20N4O3S/c1-5-25-14(23)10-22-13-9-11(2)8-12(3)15(13)26-18(22)20-17(24)16-19-6-7-21(16)4/h6-9H,5,10H2,1-4H3/b20-18-
InChIKeyLJJYPFBWGLTRGG-ZZEZOPTASA-N
XLogP2.36
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43940843) is ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LJJYPFBWGLTRGG-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-5-25-14(23)10-22-13-9-11(2)8-12(3)15(13)26-18(22)20-17(24)16-19-6-7-21(16)4/h6-9H,5,10H2,1-4H3/b20-18-.
What are the key properties of ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 372.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,7-dimethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).