methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate

C18H15ClINO3S — CID 146026666

IUPACmethyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(I)cc1
InChIInChI=1S/C18H15ClINO3S/c1-24-18(23)15-10-25-17(13-4-2-3-5-14(13)19)21(15)16(22)11-6-8-12(20)9-7-11/h2-9,15,17H,10H2,1H3/t15-,17+/m0/s1
InChIKeyBTAYICGGXFHMDH-DOTOQJQBSA-N
MW487.75 g/mol
LogP4.37
Rot. Bonds3

About methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate

methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 146026666) has the molecular formula C18H15ClINO3S and a molecular weight of 487.75 g/mol. Its IUPAC name is methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID146026666
Molecular FormulaC18H15ClINO3S
Molecular Weight487.75 g/mol
Exact Mass486.95
IUPAC Namemethyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(I)cc1
InChIInChI=1S/C18H15ClINO3S/c1-24-18(23)15-10-25-17(13-4-2-3-5-14(13)19)21(15)16(22)11-6-8-12(20)9-7-11/h2-9,15,17H,10H2,1H3/t15-,17+/m0/s1
InChIKeyBTAYICGGXFHMDH-DOTOQJQBSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.75
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728767
methyl 2-(2-chlorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42728775
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
(2R,4R)-2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 7044378
(2S,4S)-2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 7044376
methyl 2-(2-chlorophenyl)-3-[(2-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 42728786
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660
2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42744591
(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
3-benzoyl-2-(2-chlorophenyl)-N-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 42745243
2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 5198932
methyl (2S,4R)-2-(4-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 1477729

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate (CID 146026666) is methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(I)cc1.
What is the InChIKey of methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is BTAYICGGXFHMDH-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H15ClINO3S/c1-24-18(23)15-10-25-17(13-4-2-3-5-14(13)19)21(15)16(22)11-6-8-12(20)9-7-11/h2-9,15,17H,10H2,1H3/t15-,17+/m0/s1.
What are the key properties of methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate?
methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 487.75 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 146026666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).