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

C22H29NO3S — CID 42729782

IUPACpropan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)OC(=O)C1CSC(C2CCCCC2)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H29NO3S/c1-16(2)26-22(25)19-15-27-21(18-11-7-4-8-12-18)23(19)20(24)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,18-19,21H,4,7-8,11-12,15H2,1-2H3/b14-13+
InChIKeyAODAXSUYDCEHKG-BUHFOSPRSA-N
MW387.55 g/mol
LogP4.50
Rot. Bonds5

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

propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 42729782) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID42729782
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Namepropan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)OC(=O)C1CSC(C2CCCCC2)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H29NO3S/c1-16(2)26-22(25)19-15-27-21(18-11-7-4-8-12-18)23(19)20(24)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,18-19,21H,4,7-8,11-12,15H2,1-2H3/b14-13+
InChIKeyAODAXSUYDCEHKG-BUHFOSPRSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate (CID 42729782) is propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate is CC(C)OC(=O)C1CSC(C2CCCCC2)N1C(=O)/C=C/c1ccccc1.
What is the InChIKey of propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is AODAXSUYDCEHKG-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-16(2)26-22(25)19-15-27-21(18-11-7-4-8-12-18)23(19)20(24)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,18-19,21H,4,7-8,11-12,15H2,1-2H3/b14-13+.
What are the key properties of propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 387.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).