tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate

C21H29ClN2O3S — CID 4544693

IUPACtert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)NC2CCCCC2)CSC1c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O3S/c1-21(2,3)27-20(26)24-17(18(25)23-16-7-5-4-6-8-16)13-28-19(24)14-9-11-15(22)12-10-14/h9-12,16-17,19H,4-8,13H2,1-3H3,(H,23,25)
InChIKeyXPPLQTVLVVUUNR-UHFFFAOYSA-N
MW424.99 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate

tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 4544693) has the molecular formula C21H29ClN2O3S and a molecular weight of 424.99 g/mol. Its IUPAC name is tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate
PubChem CID4544693
Molecular FormulaC21H29ClN2O3S
Molecular Weight424.99 g/mol
Exact Mass424.16
IUPAC Nametert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)NC2CCCCC2)CSC1c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O3S/c1-21(2,3)27-20(26)24-17(18(25)23-16-7-5-4-6-8-16)13-28-19(24)14-9-11-15(22)12-10-14/h9-12,16-17,19H,4-8,13H2,1-3H3,(H,23,25)
InChIKeyXPPLQTVLVVUUNR-UHFFFAOYSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.99
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate (CID 4544693) is tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C(=O)NC2CCCCC2)CSC1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is XPPLQTVLVVUUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3S/c1-21(2,3)27-20(26)24-17(18(25)23-16-7-5-4-6-8-16)13-28-19(24)14-9-11-15(22)12-10-14/h9-12,16-17,19H,4-8,13H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 424.99 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 4544693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).