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

C12H14N2O4S — CID 6928356

IUPAC(2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCC1(C)S[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1C(=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-12(2)9(11(15)16)13-10(19-12)7-3-5-8(6-4-7)14(17)18/h3-6,9-10,13H,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyOGHPTFQLKPPMPJ-ZJUUUORDSA-N
MW282.32 g/mol
LogP-0.20
Rot. Bonds3

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

(2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6928356) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6928356
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCC1(C)S[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1C(=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-12(2)9(11(15)16)13-10(19-12)7-3-5-8(6-4-7)14(17)18/h3-6,9-10,13H,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyOGHPTFQLKPPMPJ-ZJUUUORDSA-N
XLogP-0.20
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6928361
(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 6928410
(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409601
(2S,3S,5S,6R)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409597
(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7280907
2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 4111258
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
4-nitrobenzoate;vanadium
CID 172712620
methyl-(4-nitrophenyl)diazene
CID 20760343

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 6928356) is (2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is CC1(C)S[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1C(=O)[O-].
What is the InChIKey of (2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is OGHPTFQLKPPMPJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-12(2)9(11(15)16)13-10(19-12)7-3-5-8(6-4-7)14(17)18/h3-6,9-10,13H,1-2H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 282.32 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6928356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).