1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone

C23H29ClN2O4S — CID 69013065

IUPAC1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1ccc(OCCN[C@H](CO)C(C)C)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1
InChIInChI=1S/C23H29ClN2O4S/c1-14(2)19(13-27)25-9-10-30-21-8-6-17(29-4)12-18(21)23-26(15(3)28)20-7-5-16(24)11-22(20)31-23/h5-8,11-12,14,19,23,25,27H,9-10,13H2,1-4H3/t19-,23?/m1/s1
InChIKeyGGHXQBOVHHNSAL-HWYAHNCWSA-N
MW465.02 g/mol
LogP4.49
Rot. Bonds9

About 1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone

1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone (PubChem CID 69013065) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is 1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
PubChem CID69013065
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1ccc(OCCN[C@H](CO)C(C)C)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1
InChIInChI=1S/C23H29ClN2O4S/c1-14(2)19(13-27)25-9-10-30-21-8-6-17(29-4)12-18(21)23-26(15(3)28)20-7-5-16(24)11-22(20)31-23/h5-8,11-12,14,19,23,25,27H,9-10,13H2,1-4H3/t19-,23?/m1/s1
InChIKeyGGHXQBOVHHNSAL-HWYAHNCWSA-N
XLogP4.49
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335767
[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 58700770
6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
CID 88542962
[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2S,4S)-3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 21058145
1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335802
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
N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613424
(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
4-chloro-2-[2-(propan-2-ylamino)ethoxy]benzamide
CID 63083330
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
CID 60690280
2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 139718962

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The IUPAC name of 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) is 1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone is COc1ccc(OCCN[C@H](CO)C(C)C)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1.
What is the InChIKey of 1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The InChIKey is GGHXQBOVHHNSAL-HWYAHNCWSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-14(2)19(13-27)25-9-10-30-21-8-6-17(29-4)12-18(21)23-26(15(3)28)20-7-5-16(24)11-22(20)31-23/h5-8,11-12,14,19,23,25,27H,9-10,13H2,1-4H3/t19-,23?/m1/s1.
What are the key properties of 1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone has a molecular weight of 465.02 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 69013065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).