3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide

C17H21ClN2O2S — CID 60609103

IUPAC3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CNC(=O)C1CSCN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O2S/c1-12(2)9-19-17(22)15-10-23-11-20(15)16(21)8-5-13-3-6-14(18)7-4-13/h3-8,12,15H,9-11H2,1-2H3,(H,19,22)/b8-5+
InChIKeyDKTCLSCYWJLSPA-VMPITWQZSA-N
MW352.89 g/mol
LogP3.03
Rot. Bonds5

About 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 60609103) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
PubChem CID60609103
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CNC(=O)C1CSCN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O2S/c1-12(2)9-19-17(22)15-10-23-11-20(15)16(21)8-5-13-3-6-14(18)7-4-13/h3-8,12,15H,9-11H2,1-2H3,(H,19,22)/b8-5+
InChIKeyDKTCLSCYWJLSPA-VMPITWQZSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 76878765
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359361
3-benzoyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 4543944
3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 60609047
N-(1-phenylethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 86809261
3-[3-(2-fluorophenyl)sulfanylpropanoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 60609210
(4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 52846319
N-(2-methylpropyl)-3-[2-(4-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide
CID 60609238
N-butan-2-yl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 60609283
N-[(4-fluorophenyl)methyl]-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 86809176
(4R)-N-(2-methylpropyl)-3-[4-[(S)-methylsulfinyl]benzoyl]-1,3-thiazolidine-4-carboxamide
CID 97082517
3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359550

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (CID 60609103) is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is CC(C)CNC(=O)C1CSCN1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is DKTCLSCYWJLSPA-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-12(2)9-19-17(22)15-10-23-11-20(15)16(21)8-5-13-3-6-14(18)7-4-13/h3-8,12,15H,9-11H2,1-2H3,(H,19,22)/b8-5+.
What are the key properties of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 352.89 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 60609103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).