methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate

C16H9F2N3O2S2 — CID 7110073

IUPACmethyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1
InChIInChI=1S/C16H9F2N3O2S2/c1-23-14(22)7-2-3-10-11(4-7)24-15(19-10)21-16-20-13-9(18)5-8(17)6-12(13)25-16/h2-6H,1H3,(H,19,20,21)
InChIKeyHSJGHXJDAJQGPF-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.71
Rot. Bonds3

About methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 7110073) has the molecular formula C16H9F2N3O2S2 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID7110073
Molecular FormulaC16H9F2N3O2S2
Molecular Weight377.40 g/mol
Exact Mass377.01
IUPAC Namemethyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1
InChIInChI=1S/C16H9F2N3O2S2/c1-23-14(22)7-2-3-10-11(4-7)24-15(19-10)21-16-20-13-9(18)5-8(17)6-12(13)25-16/h2-6H,1H3,(H,19,20,21)
InChIKeyHSJGHXJDAJQGPF-UHFFFAOYSA-N
XLogP4.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4,6-difluoro-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 methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate (CID 7110073) is methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1.
What is the InChIKey of methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HSJGHXJDAJQGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O2S2/c1-23-14(22)7-2-3-10-11(4-7)24-15(19-10)21-16-20-13-9(18)5-8(17)6-12(13)25-16/h2-6H,1H3,(H,19,20,21).
What are the key properties of methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7110073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).