methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate

C21H18N4O4S — CID 43938424

IUPACmethyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H18N4O4S/c1-28-10-9-25-17-8-7-13(20(27)29-2)11-18(17)30-21(25)24-19(26)16-12-22-14-5-3-4-6-15(14)23-16/h3-8,11-12H,9-10H2,1-2H3/b24-21-
InChIKeyLDGWTQHYVNQPJE-FLFQWRMESA-N
MW422.47 g/mol
LogP2.82
Rot. Bonds5

About methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate (PubChem CID 43938424) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
PubChem CID43938424
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Namemethyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H18N4O4S/c1-28-10-9-25-17-8-7-13(20(27)29-2)11-18(17)30-21(25)24-19(26)16-12-22-14-5-3-4-6-15(14)23-16/h3-8,11-12H,9-10H2,1-2H3/b24-21-
InChIKeyLDGWTQHYVNQPJE-FLFQWRMESA-N
XLogP2.82
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]quinoxaline-2-carboxamide
CID 43938262
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]quinoxaline-2-carboxamide
CID 43938343
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941358
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938408
methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4177376
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4113943
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 3623281
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate (CID 43938424) is methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is LDGWTQHYVNQPJE-FLFQWRMESA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-28-10-9-25-17-8-7-13(20(27)29-2)11-18(17)30-21(25)24-19(26)16-12-22-14-5-3-4-6-15(14)23-16/h3-8,11-12H,9-10H2,1-2H3/b24-21-.
What are the key properties of methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 422.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43938424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).