ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate

C17H12FN3O2S2 — CID 7110055

IUPACethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIInChI=1S/C17H12FN3O2S2/c1-2-23-15(22)9-3-5-11-13(7-9)24-16(19-11)21-17-20-12-6-4-10(18)8-14(12)25-17/h3-8H,2H2,1H3,(H,19,20,21)
InChIKeyOOFVMTUISWNVKW-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.97
Rot. Bonds4

About ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 7110055) has the molecular formula C17H12FN3O2S2 and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID7110055
Molecular FormulaC17H12FN3O2S2
Molecular Weight373.43 g/mol
Exact Mass373.04
IUPAC Nameethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIInChI=1S/C17H12FN3O2S2/c1-2-23-15(22)9-3-5-11-13(7-9)24-16(19-11)21-17-20-12-6-4-10(18)8-14(12)25-17/h3-8H,2H2,1H3,(H,19,20,21)
InChIKeyOOFVMTUISWNVKW-UHFFFAOYSA-N
XLogP4.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate (CID 7110055) is ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1.
What is the InChIKey of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is OOFVMTUISWNVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2S2/c1-2-23-15(22)9-3-5-11-13(7-9)24-16(19-11)21-17-20-12-6-4-10(18)8-14(12)25-17/h3-8H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7110055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).