2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C14H18N2O7S — CID 53270621

IUPAC2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C2NC(C(=O)O)C(C)(C)S2)c1O
InChIInChI=1S/C14H18N2O7S/c1-14(2)11(13(18)19)15-12(24-14)8-9(17)7(22-3)5-6(16(20)21)10(8)23-4/h5,11-12,15,17H,1-4H3,(H,18,19)
InChIKeyBIDDANMDIPHIRR-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.88
Rot. Bonds5

About 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270621) has the molecular formula C14H18N2O7S and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270621
Molecular FormulaC14H18N2O7S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C2NC(C(=O)O)C(C)(C)S2)c1O
InChIInChI=1S/C14H18N2O7S/c1-14(2)11(13(18)19)15-12(24-14)8-9(17)7(22-3)5-6(16(20)21)10(8)23-4/h5,11-12,15,17H,1-4H3,(H,18,19)
InChIKeyBIDDANMDIPHIRR-UHFFFAOYSA-N
XLogP1.88
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270593
2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270631
2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270564
2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 2737755
2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde
CID 66545661
2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 5066152
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid
CID 170872246
2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171008066
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 53270621) is 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is COc1cc([N+](=O)[O-])c(OC)c(C2NC(C(=O)O)C(C)(C)S2)c1O.
What is the InChIKey of 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BIDDANMDIPHIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7S/c1-14(2)11(13(18)19)15-12(24-14)8-9(17)7(22-3)5-6(16(20)21)10(8)23-4/h5,11-12,15,17H,1-4H3,(H,18,19).
What are the key properties of 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 358.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).