5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid

C12H11N3O5S2 — CID 175456499

IUPAC5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(N(c2scnc2C(=O)O)S(=O)O)cc1
InChIInChI=1S/C12H11N3O5S2/c1-7(16)14-8-2-4-9(5-3-8)15(22(19)20)11-10(12(17)18)13-6-21-11/h2-6H,1H3,(H,14,16)(H,17,18)(H,19,20)
InChIKeySIMPCLFQVRHFCI-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.07
Rot. Bonds5

About 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid

5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 175456499) has the molecular formula C12H11N3O5S2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID175456499
Molecular FormulaC12H11N3O5S2
Molecular Weight341.37 g/mol
Exact Mass341.01
IUPAC Name5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(N(c2scnc2C(=O)O)S(=O)O)cc1
InChIInChI=1S/C12H11N3O5S2/c1-7(16)14-8-2-4-9(5-3-8)15(22(19)20)11-10(12(17)18)13-6-21-11/h2-6H,1H3,(H,14,16)(H,17,18)(H,19,20)
InChIKeySIMPCLFQVRHFCI-UHFFFAOYSA-N
XLogP2.07
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456471
5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456506
4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole
CID 175456505
4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole
CID 175456434
N-(4-acetamidophenyl)-2-(4-methyl-1,3-thiazol-5-yl)acetamide
CID 110679721
N-[4-[phenylcarbamoyl(sulfanyl)amino]phenyl]acetamide
CID 57046607
sodium;4-acetamidobenzenesulfinic acid;hydride
CID 173018720
N-[4-[acetyl(chloro)amino]phenyl]acetamide
CID 58018072
N-(4-iodophenyl)acetamide
CID 12147
5-acetamidopyridine-2-carboxylic acid
CID 5278292
4-(4-acetamidophenyl)benzenesulfinic acid
CID 154266500
N-(4-bromophenyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 110859671

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid (CID 175456499) is 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid is CC(=O)Nc1ccc(N(c2scnc2C(=O)O)S(=O)O)cc1.
What is the InChIKey of 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is SIMPCLFQVRHFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S2/c1-7(16)14-8-2-4-9(5-3-8)15(22(19)20)11-10(12(17)18)13-6-21-11/h2-6H,1H3,(H,14,16)(H,17,18)(H,19,20).
What are the key properties of 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175456499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).