methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

C25H29N3O7S2 — CID 43942032

IUPACmethyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)n(CC(=O)OC)c12
InChIInChI=1S/C25H29N3O7S2/c1-5-34-20-7-6-8-21-23(20)28(15-22(29)33-4)25(36-21)26-24(30)18-9-11-19(12-10-18)37(31,32)27-13-16(2)35-17(3)14-27/h6-12,16-17H,5,13-15H2,1-4H3/b26-25-
InChIKeyQLUANTGSPOFLMM-QPLCGJKRSA-N
MW547.66 g/mol
LogP2.81
Rot. Bonds7

About methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942032) has the molecular formula C25H29N3O7S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID43942032
Molecular FormulaC25H29N3O7S2
Molecular Weight547.66 g/mol
Exact Mass547.14
IUPAC Namemethyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)n(CC(=O)OC)c12
InChIInChI=1S/C25H29N3O7S2/c1-5-34-20-7-6-8-21-23(20)28(15-22(29)33-4)25(36-21)26-24(30)18-9-11-19(12-10-18)37(31,32)27-13-16(2)35-17(3)14-27/h6-12,16-17H,5,13-15H2,1-4H3/b26-25-
InChIKeyQLUANTGSPOFLMM-QPLCGJKRSA-N
XLogP2.81
TPSA116.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43941610
methyl 2-[4-ethoxy-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942185
methyl 2-[4-methoxy-2-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942174
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5050074
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27604137
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560808
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43978452
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 3475777
methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4250335
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43979018
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 43942032) is methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)n(CC(=O)OC)c12.
What is the InChIKey of methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QLUANTGSPOFLMM-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O7S2/c1-5-34-20-7-6-8-21-23(20)28(15-22(29)33-4)25(36-21)26-24(30)18-9-11-19(12-10-18)37(31,32)27-13-16(2)35-17(3)14-27/h6-12,16-17H,5,13-15H2,1-4H3/b26-25-.
What are the key properties of methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 547.66 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).