(2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

C18H17BrClNO4S — CID 1044854

IUPAC(2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc([C@H]2N[C@H](C(=O)O)CS2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C18H17BrClNO4S/c1-24-15-7-11(17-21-14(9-26-17)18(22)23)6-12(19)16(15)25-8-10-4-2-3-5-13(10)20/h2-7,14,17,21H,8-9H2,1H3,(H,22,23)/t14-,17-/m0/s1
InChIKeyOGGFPBVDAWYNRE-YOEHRIQHSA-N
MW458.76 g/mol
LogP4.48
Rot. Bonds6

About (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 1044854) has the molecular formula C18H17BrClNO4S and a molecular weight of 458.76 g/mol. Its IUPAC name is (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID1044854
Molecular FormulaC18H17BrClNO4S
Molecular Weight458.76 g/mol
Exact Mass456.98
IUPAC Name(2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc([C@H]2N[C@H](C(=O)O)CS2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C18H17BrClNO4S/c1-24-15-7-11(17-21-14(9-26-17)18(22)23)6-12(19)16(15)25-8-10-4-2-3-5-13(10)20/h2-7,14,17,21H,8-9H2,1H3,(H,22,23)/t14-,17-/m0/s1
InChIKeyOGGFPBVDAWYNRE-YOEHRIQHSA-N
XLogP4.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.76
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044855
2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 17052792
2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 19616029
(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1088908
2-[3-[(2-chlorophenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 22332023
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 46736084
2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 4859673
(3aR,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126166698
(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126166695
(2S)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126152687

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (CID 1044854) is (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is COc1cc([C@H]2N[C@H](C(=O)O)CS2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OGGFPBVDAWYNRE-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H17BrClNO4S/c1-24-15-7-11(17-21-14(9-26-17)18(22)23)6-12(19)16(15)25-8-10-4-2-3-5-13(10)20/h2-7,14,17,21H,8-9H2,1H3,(H,22,23)/t14-,17-/m0/s1.
What are the key properties of (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 458.76 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 1044854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).