propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate

C19H25NO3S — CID 42729198

IUPACpropan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)OC(=O)C1CSC(C(C)C)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H25NO3S/c1-13(2)18-20(16(12-24-18)19(22)23-14(3)4)17(21)11-10-15-8-6-5-7-9-15/h5-11,13-14,16,18H,12H2,1-4H3/b11-10+
InChIKeyHXJIPTADPSEXPZ-ZHACJKMWSA-N
MW347.48 g/mol
LogP3.58
Rot. Bonds5

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

propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (PubChem CID 42729198) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
PubChem CID42729198
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Namepropan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)OC(=O)C1CSC(C(C)C)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H25NO3S/c1-13(2)18-20(16(12-24-18)19(22)23-14(3)4)17(21)11-10-15-8-6-5-7-9-15/h5-11,13-14,16,18H,12H2,1-4H3/b11-10+
InChIKeyHXJIPTADPSEXPZ-ZHACJKMWSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42729782
propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate
CID 10945148
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42744574
propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
CID 3388333
3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 112746829
3-[2-(2-hydroxyphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 80721584
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780312
3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 65350404
3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006881
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 propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (CID 42729198) is propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is CC(C)OC(=O)C1CSC(C(C)C)N1C(=O)/C=C/c1ccccc1.
What is the InChIKey of propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The InChIKey is HXJIPTADPSEXPZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-13(2)18-20(16(12-24-18)19(22)23-14(3)4)17(21)11-10-15-8-6-5-7-9-15/h5-11,13-14,16,18H,12H2,1-4H3/b11-10+.
What are the key properties of propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).