ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate

C12H12N2O2S2 — CID 61305432

IUPACethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(Sc2nccs2)c(N)c1
InChIInChI=1S/C12H12N2O2S2/c1-2-16-11(15)8-3-4-10(9(13)7-8)18-12-14-5-6-17-12/h3-7H,2,13H2,1H3
InChIKeyKALVEJVOHMTDRJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.05
Rot. Bonds4

About ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate

ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate (PubChem CID 61305432) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate
PubChem CID61305432
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Nameethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(Sc2nccs2)c(N)c1
InChIInChI=1S/C12H12N2O2S2/c1-2-16-11(15)8-3-4-10(9(13)7-8)18-12-14-5-6-17-12/h3-7H,2,13H2,1H3
InChIKeyKALVEJVOHMTDRJ-UHFFFAOYSA-N
XLogP3.05
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-methyl-4-(1,3-thiazol-2-ylsulfanyl)benzamide
CID 83000388
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925477
ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924173
ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
CID 82795923
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
CID 82795766
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-thieno[3,2-c]pyridin-4-ylbenzoate
CID 162519622
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
CID 116687422
ethyl 2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 60658748
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate?
The IUPAC name of ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate (CID 61305432) is ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate?
The canonical SMILES for ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate is CCOC(=O)c1ccc(Sc2nccs2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate?
The InChIKey is KALVEJVOHMTDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-2-16-11(15)8-3-4-10(9(13)7-8)18-12-14-5-6-17-12/h3-7H,2,13H2,1H3.
What are the key properties of ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate?
ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate has a molecular weight of 280.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate is sourced from PubChem (CID 61305432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).