6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde

C24H31ClN2O4S — CID 88542962

IUPAC6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
SMILESCOCCN(CCCOc1ccc(OC)cc1C1Sc2cc(Cl)ccc2N1C=O)C(C)C
InChIInChI=1S/C24H31ClN2O4S/c1-17(2)26(11-13-29-3)10-5-12-31-22-9-7-19(30-4)15-20(22)24-27(16-28)21-8-6-18(25)14-23(21)32-24/h6-9,14-17,24H,5,10-13H2,1-4H3
InChIKeyGFKKITZGPVDUIL-UHFFFAOYSA-N
MW479.04 g/mol
LogP5.24
Rot. Bonds12

About 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde

6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde (PubChem CID 88542962) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
PubChem CID88542962
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Name6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
SMILESCOCCN(CCCOc1ccc(OC)cc1C1Sc2cc(Cl)ccc2N1C=O)C(C)C
InChIInChI=1S/C24H31ClN2O4S/c1-17(2)26(11-13-29-3)10-5-12-31-22-9-7-19(30-4)15-20(22)24-27(16-28)21-8-6-18(25)14-23(21)32-24/h6-9,14-17,24H,5,10-13H2,1-4H3
InChIKeyGFKKITZGPVDUIL-UHFFFAOYSA-N
XLogP5.24
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.04
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one
CID 144714686
1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone
CID 69316545
1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 69013065
3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one
CID 69077911
1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335767
(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 70418417
1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335802
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213
3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine
CID 123564367
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
2-[2-(2,4-dichlorophenoxy)ethyl-propan-2-ylamino]ethanol
CID 60691948
2-(2-chloroethoxy)-5-methoxybenzaldehyde
CID 3828469

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde?
The IUPAC name of 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde (CID 88542962) is 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde.
What is the SMILES notation for 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde?
The canonical SMILES for 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde is COCCN(CCCOc1ccc(OC)cc1C1Sc2cc(Cl)ccc2N1C=O)C(C)C.
What is the InChIKey of 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde?
The InChIKey is GFKKITZGPVDUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-17(2)26(11-13-29-3)10-5-12-31-22-9-7-19(30-4)15-20(22)24-27(16-28)21-8-6-18(25)14-23(21)32-24/h6-9,14-17,24H,5,10-13H2,1-4H3.
What are the key properties of 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde?
6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde has a molecular weight of 479.04 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde is sourced from PubChem (CID 88542962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).