ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate

C20H20BrNO4S — CID 42727849

IUPACethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccccc2OC)N1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO4S/c1-3-26-20(24)16-12-27-19(15-6-4-5-7-17(15)25-2)22(16)18(23)13-8-10-14(21)11-9-13/h4-11,16,19H,3,12H2,1-2H3
InChIKeyBHZRGARQORXYRL-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.28
Rot. Bonds5

About ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate

ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42727849) has the molecular formula C20H20BrNO4S and a molecular weight of 450.35 g/mol. Its IUPAC name is ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42727849
Molecular FormulaC20H20BrNO4S
Molecular Weight450.35 g/mol
Exact Mass449.03
IUPAC Nameethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccccc2OC)N1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO4S/c1-3-26-20(24)16-12-27-19(15-6-4-5-7-17(15)25-2)22(16)18(23)13-8-10-14(21)11-9-13/h4-11,16,19H,3,12H2,1-2H3
InChIKeyBHZRGARQORXYRL-UHFFFAOYSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
ethyl 2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42727802
ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 4266553
methyl 2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728767
ethyl 2-(2-chlorophenyl)-3-(2-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728809
(2R,4R)-3-(4-bromobenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 93033477
propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7330944
ethyl 2-(2-chlorophenyl)-3-(phenylcarbamoyl)-1,3-thiazolidine-4-carboxylate
CID 42728826
methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 146026666
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660
ethyl (4R)-3-[(2R,4R)-3-benzoyl-2-phenyl-1,3-thiazolidine-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 10575784
2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 5198932

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate (CID 42727849) is ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSC(c2ccccc2OC)N1C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is BHZRGARQORXYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4S/c1-3-26-20(24)16-12-27-19(15-6-4-5-7-17(15)25-2)22(16)18(23)13-8-10-14(21)11-9-13/h4-11,16,19H,3,12H2,1-2H3.
What are the key properties of ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate?
ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42727849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).