(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

C13H17NO5S — CID 6942941

IUPAC(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(OC)c1OC
InChIInChI=1S/C13H17NO5S/c1-17-9-4-7(5-10(18-2)11(9)19-3)12-14-8(6-20-12)13(15)16/h4-5,8,12,14H,6H2,1-3H3,(H,15,16)/t8-,12-/m1/s1
InChIKeyLZYQCYSHBONTGC-PRHODGIISA-N
MW299.35 g/mol
LogP-0.86
Rot. Bonds5

About (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6942941) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6942941
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(OC)c1OC
InChIInChI=1S/C13H17NO5S/c1-17-9-4-7(5-10(18-2)11(9)19-3)12-14-8(6-20-12)13(15)16/h4-5,8,12,14H,6H2,1-3H3,(H,15,16)/t8-,12-/m1/s1
InChIKeyLZYQCYSHBONTGC-PRHODGIISA-N
XLogP-0.86
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922601
2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 5080963
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922415
2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 4226688
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929037
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5078204
(2R,4S)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929014
(2S,4S)-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923941
2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one
CID 154121584
(2S,4S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923329
(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane
CID 54048367
1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82122753

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 6942941) is (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(OC)c1OC.
What is the InChIKey of (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is LZYQCYSHBONTGC-PRHODGIISA-N. The full InChI is InChI=1S/C13H17NO5S/c1-17-9-4-7(5-10(18-2)11(9)19-3)12-14-8(6-20-12)13(15)16/h4-5,8,12,14H,6H2,1-3H3,(H,15,16)/t8-,12-/m1/s1.
What are the key properties of (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 299.35 g/mol, XLogP of -0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6942941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).