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

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
6-Benzothiazolecarboxylic acid, 2-amino-
CID 66740
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
N-(5-Amino-6-methyl-benzothiazol-2-yl)-terephthalamic acid methyl ester
CID 741247
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
Diethyl 2-({[6-(ethoxycarbonyl)-1,3-benzothiazol-2-yl]amino}methylidene)malonate
CID 2727425
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate
CID 629191
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
3-(Benzothiazol-2-ylamino)-3H-isobenzofuran-1-one
CID 650030
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650

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).