methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

C23H20N2O7S — CID 40889634

IUPACmethyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C23H20N2O7S/c1-4-31-19(26)12-25-15-9-8-14(22(28)30-3)11-18(15)33-23(25)24-21(27)17-10-13-6-5-7-16(29-2)20(13)32-17/h5-11H,4,12H2,1-3H3/b24-23-
InChIKeyHZLYXSYAKXVFEL-VHXPQNKSSA-N
MW468.49 g/mol
LogP3.55
Rot. Bonds6

About methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 40889634) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID40889634
Molecular FormulaC23H20N2O7S
Molecular Weight468.49 g/mol
Exact Mass468.10
IUPAC Namemethyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C23H20N2O7S/c1-4-31-19(26)12-25-15-9-8-14(22(28)30-3)11-18(15)33-23(25)24-21(27)17-10-13-6-5-7-16(29-2)20(13)32-17/h5-11H,4,12H2,1-3H3/b24-23-
InChIKeyHZLYXSYAKXVFEL-VHXPQNKSSA-N
XLogP3.55
TPSA109.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40889854
ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40889926
ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 40889859
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3388451
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
CID 40889686
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide
CID 40889611
methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40888657
7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889749
ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3397970

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (CID 40889634) is methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is HZLYXSYAKXVFEL-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H20N2O7S/c1-4-31-19(26)12-25-15-9-8-14(22(28)30-3)11-18(15)33-23(25)24-21(27)17-10-13-6-5-7-16(29-2)20(13)32-17/h5-11H,4,12H2,1-3H3/b24-23-.
What are the key properties of methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40889634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).