5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid

C15H12N2O4S — CID 94968811

IUPAC5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid
SMILESNc1ccc(-c2csc(=O)n2Cc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H12N2O4S/c16-10-3-1-9(2-4-10)12-8-22-15(20)17(12)7-11-5-6-13(21-11)14(18)19/h1-6,8H,7,16H2,(H,18,19)
InChIKeyMADZWPVXWVHZNV-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.50
Rot. Bonds4

About 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid

5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid (PubChem CID 94968811) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid
PubChem CID94968811
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid
SMILESNc1ccc(-c2csc(=O)n2Cc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H12N2O4S/c16-10-3-1-9(2-4-10)12-8-22-15(20)17(12)7-11-5-6-13(21-11)14(18)19/h1-6,8H,7,16H2,(H,18,19)
InChIKeyMADZWPVXWVHZNV-UHFFFAOYSA-N
XLogP2.50
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,4-diamine;furan-2,5-dicarboxylic acid
CID 160946255
5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid
CID 82221917
5-[(4-aminopyrazol-1-yl)methyl]furan-2-carboxylic acid;hydrochloride
CID 90484260
5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-carboxylic acid
CID 43649080
5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid
CID 91673150
5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
CID 82154935
5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid
CID 82096669
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]furan-2-carbohydrazide
CID 55213097
5-[(3,5-dioxomorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 61313696
5-[(6-carbamoyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895850
5-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895853
5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid
CID 82357412

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid (CID 94968811) is 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid is Nc1ccc(-c2csc(=O)n2Cc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid?
The InChIKey is MADZWPVXWVHZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c16-10-3-1-9(2-4-10)12-8-22-15(20)17(12)7-11-5-6-13(21-11)14(18)19/h1-6,8H,7,16H2,(H,18,19).
What are the key properties of 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid?
5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 94968811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).