(2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol

C22H25Cl2NO3S — CID 70166618

IUPAC(2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol
SMILESCCCc1c(OC[C@H](O)COc2ccc(C=C3CNCS3)cc2)ccc(Cl)c1Cl
InChIInChI=1S/C22H25Cl2NO3S/c1-2-3-19-21(9-8-20(23)22(19)24)28-13-16(26)12-27-17-6-4-15(5-7-17)10-18-11-25-14-29-18/h4-10,16,25-26H,2-3,11-14H2,1H3/t16-/m1/s1
InChIKeyIKDOJVQFXXRAQS-MRXNPFEDSA-N
MW454.42 g/mol
LogP5.40
Rot. Bonds9

About (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol

(2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol (PubChem CID 70166618) has the molecular formula C22H25Cl2NO3S and a molecular weight of 454.42 g/mol. Its IUPAC name is (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol
PubChem CID70166618
Molecular FormulaC22H25Cl2NO3S
Molecular Weight454.42 g/mol
Exact Mass453.09
IUPAC Name(2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol
SMILESCCCc1c(OC[C@H](O)COc2ccc(C=C3CNCS3)cc2)ccc(Cl)c1Cl
InChIInChI=1S/C22H25Cl2NO3S/c1-2-3-19-21(9-8-20(23)22(19)24)28-13-16(26)12-27-17-6-4-15(5-7-17)10-18-11-25-14-29-18/h4-10,16,25-26H,2-3,11-14H2,1H3/t16-/m1/s1
InChIKeyIKDOJVQFXXRAQS-MRXNPFEDSA-N
XLogP5.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol
CID 70165034
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine
CID 66926885
5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75003786
4-(2-hydroxybutoxy)benzaldehyde
CID 60885218
4-(2-hydroxyhexoxy)benzaldehyde
CID 87847240
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 21247296
N-[4-[(2S)-3-(2,5-dichlorophenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 51725544
N-[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 51725545
4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde
CID 991924
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 11909069
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol (CID 70166618) is (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol is CCCc1c(OC[C@H](O)COc2ccc(C=C3CNCS3)cc2)ccc(Cl)c1Cl.
What is the InChIKey of (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol?
The InChIKey is IKDOJVQFXXRAQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25Cl2NO3S/c1-2-3-19-21(9-8-20(23)22(19)24)28-13-16(26)12-27-17-6-4-15(5-7-17)10-18-11-25-14-29-18/h4-10,16,25-26H,2-3,11-14H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol?
(2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol has a molecular weight of 454.42 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 70166618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).