butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate

C23H24ClNO3S — CID 42744574

IUPACbutyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2ccccc2Cl)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H24ClNO3S/c1-2-3-15-28-23(27)20-16-29-22(18-11-7-8-12-19(18)24)25(20)21(26)14-13-17-9-5-4-6-10-17/h4-14,20,22H,2-3,15-16H2,1H3/b14-13+
InChIKeyJNCAYFIKZBACBT-BUHFOSPRSA-N
MW429.97 g/mol
LogP5.34
Rot. Bonds7

About butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate

butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 42744574) has the molecular formula C23H24ClNO3S and a molecular weight of 429.97 g/mol. Its IUPAC name is butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID42744574
Molecular FormulaC23H24ClNO3S
Molecular Weight429.97 g/mol
Exact Mass429.12
IUPAC Namebutyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2ccccc2Cl)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H24ClNO3S/c1-2-3-15-28-23(27)20-16-29-22(18-11-7-8-12-19(18)24)25(20)21(26)14-13-17-9-5-4-6-10-17/h4-14,20,22H,2-3,15-16H2,1H3/b14-13+
InChIKeyJNCAYFIKZBACBT-BUHFOSPRSA-N
XLogP5.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4552881
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
propyl (2R,4S)-2-(2-chlorophenyl)-3-hexanoyl-1,3-thiazolidine-4-carboxylate
CID 7439910
butyl 2-(2-chlorophenyl)-3-(2-phenylcyclopropanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 4020625
propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
CID 3388333
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 4305902
propyl (2R,4S)-2-(2-chlorophenyl)-3-(cyclobutanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 7416813
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660
ethyl 2-(2-chlorophenyl)-3-(phenylcarbamoyl)-1,3-thiazolidine-4-carboxylate
CID 42728826
propan-2-yl (2S,4R)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 7482437

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate (CID 42744574) is butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(c2ccccc2Cl)N1C(=O)/C=C/c1ccccc1.
What is the InChIKey of butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is JNCAYFIKZBACBT-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H24ClNO3S/c1-2-3-15-28-23(27)20-16-29-22(18-11-7-8-12-19(18)24)25(20)21(26)14-13-17-9-5-4-6-10-17/h4-14,20,22H,2-3,15-16H2,1H3/b14-13+.
What are the key properties of butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 429.97 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42744574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).