2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate

C18H17ClFNO4S — CID 5175011

IUPAC2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCOc1cc(C2[NH2+]C(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
LogP1.49
Rot. Bonds6

About 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate

2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 5175011) 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-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID5175011
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCOc1cc(C2[NH2+]C(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
XLogP1.49
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate with MolForge

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Related Compounds

(2S,4S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7662032
2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5082076
(2S,4R)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273842
(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50871130
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 4719760
3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyaniline
CID 61496182
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
CID 102535138
methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate
CID 106955704
ethyl 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5191435
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294391

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 5175011) is 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate is COc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
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-thiazolidin-3-ium-4-carboxylate?
2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 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-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 5175011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).