2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

C18H17ClFNO4S — CID 4287795

IUPAC2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFNO4S/c1-24-16-7-10(17-21-14(9-26-17)18(22)23)5-6-15(16)25-8-11-12(19)3-2-4-13(11)20/h2-7,14,17,21H,8-9H2,1H3,(H,22,23)
InChIKeyJSSARJZMIKOZJM-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.85
Rot. Bonds6

About 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 4287795) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID4287795
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFNO4S/c1-24-16-7-10(17-21-14(9-26-17)18(22)23)5-6-15(16)25-8-11-12(19)3-2-4-13(11)20/h2-7,14,17,21H,8-9H2,1H3,(H,22,23)
InChIKeyJSSARJZMIKOZJM-UHFFFAOYSA-N
XLogP3.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (CID 4287795) is 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is COc1cc(C2NC(C(=O)O)CS2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JSSARJZMIKOZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c1-24-16-7-10(17-21-14(9-26-17)18(22)23)5-6-15(16)25-8-11-12(19)3-2-4-13(11)20/h2-7,14,17,21H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 4287795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).