ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate

C13H11N3O2S2 — CID 132544425

IUPACethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2nc3ccc(N)cc3s2)n1
InChIInChI=1S/C13H11N3O2S2/c1-2-18-13(17)9-6-19-11(16-9)12-15-8-4-3-7(14)5-10(8)20-12/h3-6H,2,14H2,1H3
InChIKeyBGUVJTHDCVMSKF-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.18
Rot. Bonds3

About ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 132544425) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID132544425
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Nameethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2nc3ccc(N)cc3s2)n1
InChIInChI=1S/C13H11N3O2S2/c1-2-18-13(17)9-6-19-11(16-9)12-15-8-4-3-7(14)5-10(8)20-12/h3-6H,2,14H2,1H3
InChIKeyBGUVJTHDCVMSKF-UHFFFAOYSA-N
XLogP3.18
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
CID 170970267
ethyl 2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136938657
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 137146915
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
CID 59345227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate (CID 132544425) is ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2nc3ccc(N)cc3s2)n1.
What is the InChIKey of ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is BGUVJTHDCVMSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-2-18-13(17)9-6-19-11(16-9)12-15-8-4-3-7(14)5-10(8)20-12/h3-6H,2,14H2,1H3.
What are the key properties of ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 132544425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).