(2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

C14H19NO3S — CID 7014336

IUPAC(2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCCCOc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1
InChIInChI=1S/C14H19NO3S/c1-2-3-8-18-11-6-4-10(5-7-11)13-15-12(9-19-13)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyOUYUBHLGEPHASR-OLZOCXBDSA-N
MW281.38 g/mol
LogP0.29
Rot. Bonds6

About (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

(2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7014336) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7014336
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCCCOc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1
InChIInChI=1S/C14H19NO3S/c1-2-3-8-18-11-6-4-10(5-7-11)13-15-12(9-19-13)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyOUYUBHLGEPHASR-OLZOCXBDSA-N
XLogP0.29
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922417
(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6934774
2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11442043
2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate
CID 19042578
2-(4-butoxyphenyl)cyclopropan-1-amine
CID 59628060
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
2-(4-pentoxyphenyl)acetate
CID 7009494
2-(4-butoxyphenyl)thiolane
CID 174508841
(4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331547
acetic acid;butoxybenzene
CID 162338086
1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
CID 7322868
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 7014336) is (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is CCCCOc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1.
What is the InChIKey of (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is OUYUBHLGEPHASR-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-3-8-18-11-6-4-10(5-7-11)13-15-12(9-19-13)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3,(H,16,17)/t12-,13+/m1/s1.
What are the key properties of (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-butoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7014336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).