3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one

C24H31ClN2O5S — CID 69077911

IUPAC3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one
SMILESCOc1ccc(OCCCN(CCO)C(C)C)c(C2SC3=C(C(=O)C(Cl)C=C3)N2C(C)=O)c1
InChIInChI=1S/C24H31ClN2O5S/c1-15(2)26(11-12-28)10-5-13-32-20-8-6-17(31-4)14-18(20)24-27(16(3)29)22-21(33-24)9-7-19(25)23(22)30/h6-9,14-15,19,24,28H,5,10-13H2,1-4H3
InChIKeyNTCCRCFGMXTJPO-UHFFFAOYSA-N
MW495.04 g/mol
LogP3.72
Rot. Bonds10

About 3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one

3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one (PubChem CID 69077911) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is 3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one
PubChem CID69077911
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC Name3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one
SMILESCOc1ccc(OCCCN(CCO)C(C)C)c(C2SC3=C(C(=O)C(Cl)C=C3)N2C(C)=O)c1
InChIInChI=1S/C24H31ClN2O5S/c1-15(2)26(11-12-28)10-5-13-32-20-8-6-17(31-4)14-18(20)24-27(16(3)29)22-21(33-24)9-7-19(25)23(22)30/h6-9,14-15,19,24,28H,5,10-13H2,1-4H3
InChIKeyNTCCRCFGMXTJPO-UHFFFAOYSA-N
XLogP3.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
6-chloro-2-[5-methoxy-2-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
CID 88542962
1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335802
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
1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 14089108
2-[3-(2-aminophenoxy)propyl-propan-2-ylamino]ethanol
CID 54996120
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
2-[2-(2,4-dichlorophenoxy)ethyl-propan-2-ylamino]ethanol
CID 60691948
N-[2-[2-(2,5-dimethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42815317
3-[2-(2-methoxyphenoxy)ethyl-propan-2-ylamino]propan-1-ol
CID 63365326
1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone
CID 14089147

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one?
The IUPAC name of 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) is 3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one.
What is the SMILES notation for 3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one?
The canonical SMILES for 3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one is COc1ccc(OCCCN(CCO)C(C)C)c(C2SC3=C(C(=O)C(Cl)C=C3)N2C(C)=O)c1.
What is the InChIKey of 3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one?
The InChIKey is NTCCRCFGMXTJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c1-15(2)26(11-12-28)10-5-13-32-20-8-6-17(31-4)14-18(20)24-27(16(3)29)22-21(33-24)9-7-19(25)23(22)30/h6-9,14-15,19,24,28H,5,10-13H2,1-4H3.
What are the key properties of 3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one?
3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one has a molecular weight of 495.04 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-chloro-2-[2-[3-[2-hydroxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2,5-dihydro-1,3-benzothiazol-4-one is sourced from PubChem (CID 69077911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).