ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

C27H31N3O8S2 — CID 43979140

IUPACethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C27H31N3O8S2/c1-4-35-25(31)9-10-30-21-13-22-23(37-12-11-36-22)14-24(21)39-27(30)28-26(32)19-5-7-20(8-6-19)40(33,34)29-15-17(2)38-18(3)16-29/h5-8,13-14,17-18H,4,9-12,15-16H2,1-3H3/b28-27-
InChIKeyBNIGBHZDVSEFAN-DQSJHHFOSA-N
MW589.69 g/mol
LogP2.97
Rot. Bonds7

About ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 43979140) has the molecular formula C27H31N3O8S2 and a molecular weight of 589.69 g/mol. Its IUPAC name is ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
PubChem CID43979140
Molecular FormulaC27H31N3O8S2
Molecular Weight589.69 g/mol
Exact Mass589.16
IUPAC Nameethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C27H31N3O8S2/c1-4-35-25(31)9-10-30-21-13-22-23(37-12-11-36-22)14-24(21)39-27(30)28-26(32)19-5-7-20(8-6-19)40(33,34)29-15-17(2)38-18(3)16-29/h5-8,13-14,17-18H,4,9-12,15-16H2,1-3H3/b28-27-
InChIKeyBNIGBHZDVSEFAN-DQSJHHFOSA-N
XLogP2.97
TPSA125.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate with MolForge

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Related Compounds

ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979128
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
ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979212
ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 43978765
ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7540990
4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136336
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43979879
ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43946913
4-piperidin-1-ylsulfonyl-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136065
4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136157
ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41134945
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4308028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 43979140) is ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
The InChIKey is BNIGBHZDVSEFAN-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H31N3O8S2/c1-4-35-25(31)9-10-30-21-13-22-23(37-12-11-36-22)14-24(21)39-27(30)28-26(32)19-5-7-20(8-6-19)40(33,34)29-15-17(2)38-18(3)16-29/h5-8,13-14,17-18H,4,9-12,15-16H2,1-3H3/b28-27-.
What are the key properties of ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 589.69 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43979140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).