[2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate

C12H13NO4S2 — CID 174970309

IUPAC[2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1csc(-c2cccc(OC)c2)n1
InChIInChI=1S/C12H13NO4S2/c1-3-19(14,15)17-11-8-18-12(13-11)9-5-4-6-10(7-9)16-2/h4-8H,3H2,1-2H3
InChIKeyKTPIKKQWOVXLKJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.55
Rot. Bonds5

About [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate (PubChem CID 174970309) has the molecular formula C12H13NO4S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate
PubChem CID174970309
Molecular FormulaC12H13NO4S2
Molecular Weight299.37 g/mol
Exact Mass299.03
IUPAC Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1csc(-c2cccc(OC)c2)n1
InChIInChI=1S/C12H13NO4S2/c1-3-19(14,15)17-11-8-18-12(13-11)9-5-4-6-10(7-9)16-2/h4-8H,3H2,1-2H3
InChIKeyKTPIKKQWOVXLKJ-UHFFFAOYSA-N
XLogP2.55
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 2117534
N,N-diethyl-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42866037
2-(3-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole
CID 68669610
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342
2-(3-methoxyphenyl)-4-(2-methylpropyl)-1,3-thiazole
CID 146521628
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 115089431
4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 18293013
3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]aniline
CID 7148555
2-(3-bromophenyl)-4-methoxy-1,3-thiazole
CID 116891841
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-one
CID 8934402
2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29132130

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate?
The IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate (CID 174970309) is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate.
What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate?
The canonical SMILES for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate is CCS(=O)(=O)Oc1csc(-c2cccc(OC)c2)n1.
What is the InChIKey of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate?
The InChIKey is KTPIKKQWOVXLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S2/c1-3-19(14,15)17-11-8-18-12(13-11)9-5-4-6-10(7-9)16-2/h4-8H,3H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate?
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate has a molecular weight of 299.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate is sourced from PubChem (CID 174970309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).