2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid

C12H12N2O6S2 — CID 174961413

IUPAC2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N(CCOc2ccccc2)S(=O)(=O)O)n1
InChIInChI=1S/C12H12N2O6S2/c15-11(16)10-8-21-12(13-10)14(22(17,18)19)6-7-20-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)(H,17,18,19)
InChIKeyVYEKUFFRTCNXPQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.53
Rot. Bonds7

About 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid

2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 174961413) has the molecular formula C12H12N2O6S2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID174961413
Molecular FormulaC12H12N2O6S2
Molecular Weight344.37 g/mol
Exact Mass344.01
IUPAC Name2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N(CCOc2ccccc2)S(=O)(=O)O)n1
InChIInChI=1S/C12H12N2O6S2/c15-11(16)10-8-21-12(13-10)14(22(17,18)19)6-7-20-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)(H,17,18,19)
InChIKeyVYEKUFFRTCNXPQ-UHFFFAOYSA-N
XLogP1.53
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid
CID 141099013
2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
CID 175328937
2-[3-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686120
2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid
CID 22687267
5-(2-phenoxyethoxy)pyridine-2-carboxylic acid
CID 79794959
5-(3-phenoxypropoxy)pyridine-2-carboxylic acid
CID 79793898
2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80568925
N-(4-methoxyphenyl)-N-(2-phenoxyethyl)benzenesulfonamide
CID 4793747
2-[2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988281
2-[2-methoxyethyl(3-methoxypropyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568985
2-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20991355
2-[ethyl(pyridin-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569601

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid (CID 174961413) is 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N(CCOc2ccccc2)S(=O)(=O)O)n1.
What is the InChIKey of 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VYEKUFFRTCNXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S2/c15-11(16)10-8-21-12(13-10)14(22(17,18)19)6-7-20-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)(H,17,18,19).
What are the key properties of 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174961413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).