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

C21H29NO3S — CID 42745503

IUPACbutyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H29NO3S/c1-4-5-13-25-21(24)18-15-26-20(14-16(2)3)22(18)19(23)12-11-17-9-7-6-8-10-17/h6-12,16,18,20H,4-5,13-15H2,1-3H3/b12-11+
InChIKeyFBJDOOCQPQLAGH-VAWYXSNFSA-N
MW375.53 g/mol
LogP4.36
Rot. Bonds8

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

butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 42745503) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID42745503
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Namebutyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H29NO3S/c1-4-5-13-25-21(24)18-15-26-20(14-16(2)3)22(18)19(23)12-11-17-9-7-6-8-10-17/h6-12,16,18,20H,4-5,13-15H2,1-3H3/b12-11+
InChIKeyFBJDOOCQPQLAGH-VAWYXSNFSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.36
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-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42744574
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7301832
butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 3561948
propyl 3-(2-methoxybenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745536
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 42729198
propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
CID 3388333
butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7232189
butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 5154107
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate (CID 42745503) is butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(CC(C)C)N1C(=O)/C=C/c1ccccc1.
What is the InChIKey of butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is FBJDOOCQPQLAGH-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-4-5-13-25-21(24)18-15-26-20(14-16(2)3)22(18)19(23)12-11-17-9-7-6-8-10-17/h6-12,16,18,20H,4-5,13-15H2,1-3H3/b12-11+.
What are the key properties of butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 375.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42745503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).