[2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone

C30H28N6O5S3 — CID 134238028

IUPAC[2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone
SMILESCOc1cc(OCc2csc(-c3ccc(C(=O)N4CCOC(CCO)C4)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1
InChIInChI=1S/C30H28N6O5S3/c1-17-34-36-14-24(33-30(36)43-17)28-32-23-11-22(39-2)12-25(26(23)44-28)41-15-20-16-42-27(31-20)18-3-5-19(6-4-18)29(38)35-8-10-40-21(13-35)7-9-37/h3-6,11-12,14,16,21,37H,7-10,13,15H2,1-2H3
InChIKeyOCXCBKNTOIGITO-UHFFFAOYSA-N
MW648.79 g/mol
LogP5.31
Rot. Bonds9

About [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone

[2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone (PubChem CID 134238028) has the molecular formula C30H28N6O5S3 and a molecular weight of 648.79 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone
PubChem CID134238028
Molecular FormulaC30H28N6O5S3
Molecular Weight648.79 g/mol
Exact Mass648.13
IUPAC Name[2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone
SMILESCOc1cc(OCc2csc(-c3ccc(C(=O)N4CCOC(CCO)C4)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1
InChIInChI=1S/C30H28N6O5S3/c1-17-34-36-14-24(33-30(36)43-17)28-32-23-11-22(39-2)12-25(26(23)44-28)41-15-20-16-42-27(31-20)18-3-5-19(6-4-18)29(38)35-8-10-40-21(13-35)7-9-37/h3-6,11-12,14,16,21,37H,7-10,13,15H2,1-2H3
InChIKeyOCXCBKNTOIGITO-UHFFFAOYSA-N
XLogP5.31
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone with MolForge

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Related Compounds

ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone
CID 145146204
N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide
CID 134238050
[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone
CID 134238017
N-(1-methoxy-3-methylbutan-2-yl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide
CID 134238029
4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane
CID 145146199
4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide
CID 122526877
tert-butyl 4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]benzoate;N-tert-butyl-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propylbenzamide;N-cyclopentyl-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide;4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-prop-2-ynylbenzamide;1-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]ethanone;[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 157233883
5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-7-phenylmethoxy-1,3-benzothiazole
CID 122507675
5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-ol
CID 122507695
N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide
CID 130179778
[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 46041087
(3-methoxy-4-methylphenyl)-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 46577232

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone?
The IUPAC name of [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone (CID 134238028) is [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone.
What is the SMILES notation for [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone?
The canonical SMILES for [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone is COc1cc(OCc2csc(-c3ccc(C(=O)N4CCOC(CCO)C4)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1.
What is the InChIKey of [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone?
The InChIKey is OCXCBKNTOIGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5S3/c1-17-34-36-14-24(33-30(36)43-17)28-32-23-11-22(39-2)12-25(26(23)44-28)41-15-20-16-42-27(31-20)18-3-5-19(6-4-18)29(38)35-8-10-40-21(13-35)7-9-37/h3-6,11-12,14,16,21,37H,7-10,13,15H2,1-2H3.
What are the key properties of [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone?
[2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone has a molecular weight of 648.79 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone is sourced from PubChem (CID 134238028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).