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

C25H33ClN2O4S — CID 69316545

IUPAC1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone
SMILESCOCCN(CCCOc1ccc(OC)cc1C1(C(C)=O)Nc2ccc(Cl)cc2S1)C(C)C
InChIInChI=1S/C25H33ClN2O4S/c1-17(2)28(12-14-30-4)11-6-13-32-23-10-8-20(31-5)16-21(23)25(18(3)29)27-22-9-7-19(26)15-24(22)33-25/h7-10,15-17,27H,6,11-14H2,1-5H3
InChIKeyCZOQOBWOIOIIHY-UHFFFAOYSA-N
MW493.07 g/mol
LogP5.43
Rot. Bonds12

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

1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone (PubChem CID 69316545) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is 1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone
PubChem CID69316545
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Name1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone
SMILESCOCCN(CCCOc1ccc(OC)cc1C1(C(C)=O)Nc2ccc(Cl)cc2S1)C(C)C
InChIInChI=1S/C25H33ClN2O4S/c1-17(2)28(12-14-30-4)11-6-13-32-23-10-8-20(31-5)16-21(23)25(18(3)29)27-22-9-7-19(26)15-24(22)33-25/h7-10,15-17,27H,6,11-14H2,1-5H3
InChIKeyCZOQOBWOIOIIHY-UHFFFAOYSA-N
XLogP5.43
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
CID 88542962
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
2-[2-(2,4-dichlorophenoxy)ethyl-propan-2-ylamino]ethanol
CID 60691948
N-(2-aminoethyl)-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 61349332
2-chloro-N-(2-methoxyethyl)-N-propan-2-ylpyridine-4-carboxamide
CID 82948759
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
2-[1-(2,5-dimethoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067105
3-methoxy-N-(2-methoxyethyl)-N-propan-2-ylpropan-1-amine
CID 177187385
N-(2-amino-4-methoxyphenyl)-2-[ethyl(2-methoxyethyl)amino]propanamide
CID 61444389
N-(3-aminopropyl)-2,5-dimethoxy-N-(2-methoxyethyl)benzamide
CID 63287508
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone?
The IUPAC name of 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) is 1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone.
What is the SMILES notation for 1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone?
The canonical SMILES for 1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone is COCCN(CCCOc1ccc(OC)cc1C1(C(C)=O)Nc2ccc(Cl)cc2S1)C(C)C.
What is the InChIKey of 1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone?
The InChIKey is CZOQOBWOIOIIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-17(2)28(12-14-30-4)11-6-13-32-23-10-8-20(31-5)16-21(23)25(18(3)29)27-22-9-7-19(26)15-24(22)33-25/h7-10,15-17,27H,6,11-14H2,1-5H3.
What are the key properties of 1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone?
1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone has a molecular weight of 493.07 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-3H-1,3-benzothiazol-2-yl]ethanone is sourced from PubChem (CID 69316545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).