methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

C18H20N4O4S — CID 43938152

IUPACmethyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)c2nccn2C)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H20N4O4S/c1-4-26-10-9-22-13-6-5-12(17(24)25-3)11-14(13)27-18(22)20-16(23)15-19-7-8-21(15)2/h5-8,11H,4,9-10H2,1-3H3/b20-18-
InChIKeyKJJBJNYBINIGID-ZZEZOPTASA-N
MW388.45 g/mol
LogP2.00
Rot. Bonds6

About methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43938152) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID43938152
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Namemethyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)c2nccn2C)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H20N4O4S/c1-4-26-10-9-22-13-6-5-12(17(24)25-3)11-14(13)27-18(22)20-16(23)15-19-7-8-21(15)2/h5-8,11H,4,9-10H2,1-3H3/b20-18-
InChIKeyKJJBJNYBINIGID-ZZEZOPTASA-N
XLogP2.00
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413
ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941356
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide
CID 43938449
methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3639416
methyl 3-(2-ethoxyethyl)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4050787
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072
methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4986082
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (CID 43938152) is methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)c2nccn2C)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is KJJBJNYBINIGID-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-4-26-10-9-22-13-6-5-12(17(24)25-3)11-14(13)27-18(22)20-16(23)15-19-7-8-21(15)2/h5-8,11H,4,9-10H2,1-3H3/b20-18-.
What are the key properties of methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43938152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).