N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

C23H26BrN3O5S2 — CID 3369247

IUPACN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C23H26BrN3O5S2/c1-15-13-26(14-16(2)32-15)34(29,30)19-7-4-17(5-8-19)22(28)25-23-27(10-11-31-3)20-9-6-18(24)12-21(20)33-23/h4-9,12,15-16H,10-11,13-14H2,1-3H3/b25-23-
InChIKeyITBVBSZVZHKTRU-BZZOAKBMSA-N
MW568.52 g/mol
LogP3.65
Rot. Bonds6

About N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 3369247) has the molecular formula C23H26BrN3O5S2 and a molecular weight of 568.52 g/mol. Its IUPAC name is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID3369247
Molecular FormulaC23H26BrN3O5S2
Molecular Weight568.52 g/mol
Exact Mass567.05
IUPAC NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C23H26BrN3O5S2/c1-15-13-26(14-16(2)32-15)34(29,30)19-7-4-17(5-8-19)22(28)25-23-27(10-11-31-3)20-9-6-18(24)12-21(20)33-23/h4-9,12,15-16H,10-11,13-14H2,1-3H3/b25-23-
InChIKeyITBVBSZVZHKTRU-BZZOAKBMSA-N
XLogP3.65
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4308028
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43979879
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3291176
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 41187871
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 94864901
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984880
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3489931
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-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5050074
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 4257717
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43978372
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41223079

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 3369247) is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.
What is the SMILES notation for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The canonical SMILES for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The InChIKey is ITBVBSZVZHKTRU-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26BrN3O5S2/c1-15-13-26(14-16(2)32-15)34(29,30)19-7-4-17(5-8-19)22(28)25-23-27(10-11-31-3)20-9-6-18(24)12-21(20)33-23/h4-9,12,15-16H,10-11,13-14H2,1-3H3/b25-23-.
What are the key properties of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 568.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 3369247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).