(2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate

C15H14N2O5S — CID 7437855

IUPAC(2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)o1
InChIInChI=1S/C15H14N2O5S/c1-8-2-3-9(17(20)21)6-10(8)12-4-5-13(22-12)14-16-11(7-23-14)15(18)19/h2-6,11,14,16H,7H2,1H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyFWYBBEHLFYFMNJ-BXUZGUMPSA-N
MW334.35 g/mol
LogP0.59
Rot. Bonds4

About (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate

(2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7437855) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7437855
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name(2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)o1
InChIInChI=1S/C15H14N2O5S/c1-8-2-3-9(17(20)21)6-10(8)12-4-5-13(22-12)14-16-11(7-23-14)15(18)19/h2-6,11,14,16H,7H2,1H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyFWYBBEHLFYFMNJ-BXUZGUMPSA-N
XLogP0.59
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
CID 50884965
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
(2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 96835758
5-(2-methyl-5-nitrophenyl)furan-2-carbonitrile
CID 2992476
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
2-(cyclohexylamino)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126385571
prop-2-ynyl 5-(2-methyl-5-nitrophenyl)furan-2-carboxylate
CID 95911131
(1R,2S,6S,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119278
4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2860916
(1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763468
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 7437855) is (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate is Cc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)o1.
What is the InChIKey of (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is FWYBBEHLFYFMNJ-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-8-2-3-9(17(20)21)6-10(8)12-4-5-13(22-12)14-16-11(7-23-14)15(18)19/h2-6,11,14,16H,7H2,1H3,(H,18,19)/t11-,14-/m1/s1.
What are the key properties of (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate?
(2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7437855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).