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

C21H28N2O5S — CID 42729633

IUPAC2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)C1CSC(C(C)(C)C)N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H28N2O5S/c1-14(2)12-28-19(25)17-13-29-20(21(3,4)5)22(17)18(24)11-8-15-6-9-16(10-7-15)23(26)27/h6-11,14,17,20H,12-13H2,1-5H3/b11-8+
InChIKeyUPTCLXZFLHQLRH-DHZHZOJOSA-N
MW420.53 g/mol
LogP4.12
Rot. Bonds6

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

2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 42729633) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID42729633
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)C1CSC(C(C)(C)C)N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H28N2O5S/c1-14(2)12-28-19(25)17-13-29-20(21(3,4)5)22(17)18(24)11-8-15-6-9-16(10-7-15)23(26)27/h6-11,14,17,20H,12-13H2,1-5H3/b11-8+
InChIKeyUPTCLXZFLHQLRH-DHZHZOJOSA-N
XLogP4.12
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate (CID 42729633) is 2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate is CC(C)COC(=O)C1CSC(C(C)(C)C)N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is UPTCLXZFLHQLRH-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-14(2)12-28-19(25)17-13-29-20(21(3,4)5)22(17)18(24)11-8-15-6-9-16(10-7-15)23(26)27/h6-11,14,17,20H,12-13H2,1-5H3/b11-8+.
What are the key properties of 2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate?
2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-tert-butyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).