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

C12H14BrNO4S — CID 6922601

IUPAC(2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OC
InChIInChI=1S/C12H14BrNO4S/c1-17-9-4-6(3-7(13)10(9)18-2)11-14-8(5-19-11)12(15)16/h3-4,8,11,14H,5H2,1-2H3,(H,15,16)/t8-,11-/m1/s1
InChIKeyFFMDVOVHWSCKHF-LDYMZIIASA-N
MW348.22 g/mol
LogP-0.11
Rot. Bonds4

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

(2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6922601) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is (2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6922601
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name(2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OC
InChIInChI=1S/C12H14BrNO4S/c1-17-9-4-6(3-7(13)10(9)18-2)11-14-8(5-19-11)12(15)16/h3-4,8,11,14H,5H2,1-2H3,(H,15,16)/t8-,11-/m1/s1
InChIKeyFFMDVOVHWSCKHF-LDYMZIIASA-N
XLogP-0.11
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 6922601) is (2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OC.
What is the InChIKey of (2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is FFMDVOVHWSCKHF-LDYMZIIASA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-17-9-4-6(3-7(13)10(9)18-2)11-14-8(5-19-11)12(15)16/h3-4,8,11,14H,5H2,1-2H3,(H,15,16)/t8-,11-/m1/s1.
What are the key properties of (2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 348.22 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6922601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).