(4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde

C23H25NO3S — CID 14457954

IUPAC(4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde
SMILESO=C[C@@H]1CSCN1C(=O)/C=C/c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C23H25NO3S/c25-16-21-17-28-18-24(21)23(26)14-11-20-9-12-22(13-10-20)27-15-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-14,16,21H,4-5,8,15,17-18H2/b14-11+/t21-/m1/s1
InChIKeyRJFPEWMFHBPLGK-QGFLDLQWSA-N
MW395.52 g/mol
LogP4.20
Rot. Bonds9

About (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde

(4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde (PubChem CID 14457954) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde
PubChem CID14457954
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name(4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde
SMILESO=C[C@@H]1CSCN1C(=O)/C=C/c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C23H25NO3S/c25-16-21-17-28-18-24(21)23(26)14-11-20-9-12-22(13-10-20)27-15-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-14,16,21H,4-5,8,15,17-18H2/b14-11+/t21-/m1/s1
InChIKeyRJFPEWMFHBPLGK-QGFLDLQWSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
CID 10109549
1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid
CID 23121598
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 10298471
6-(4-phenylbutoxy)naphthalene-2-carbaldehyde
CID 86087627
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852517
2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
CID 139602199
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
CID 102169357

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde?
The IUPAC name of (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde (CID 14457954) is (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde.
What is the SMILES notation for (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde?
The canonical SMILES for (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde is O=C[C@@H]1CSCN1C(=O)/C=C/c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde?
The InChIKey is RJFPEWMFHBPLGK-QGFLDLQWSA-N. The full InChI is InChI=1S/C23H25NO3S/c25-16-21-17-28-18-24(21)23(26)14-11-20-9-12-22(13-10-20)27-15-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-14,16,21H,4-5,8,15,17-18H2/b14-11+/t21-/m1/s1.
What are the key properties of (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde?
(4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde has a molecular weight of 395.52 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde is sourced from PubChem (CID 14457954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).