ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate

C15H13FN2O2S2 — CID 43968583

IUPACethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3ccc(F)cc3s2)cc1C
InChIInChI=1S/C15H13FN2O2S2/c1-3-20-14(19)13-8(2)6-12(22-13)18-15-17-10-5-4-9(16)7-11(10)21-15/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyIFGXFPYBXAJZAF-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.73
Rot. Bonds4

About ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate

ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 43968583) has the molecular formula C15H13FN2O2S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate
PubChem CID43968583
Molecular FormulaC15H13FN2O2S2
Molecular Weight336.41 g/mol
Exact Mass336.04
IUPAC Nameethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3ccc(F)cc3s2)cc1C
InChIInChI=1S/C15H13FN2O2S2/c1-3-20-14(19)13-8(2)6-12(22-13)18-15-17-10-5-4-9(16)7-11(10)21-15/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyIFGXFPYBXAJZAF-UHFFFAOYSA-N
XLogP4.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 7110073
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093
2-Methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
CID 4416330
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379
Ethyl 2-butyramidobenzo[d]thiazole-6-carboxylate
CID 4183099
Methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4230575

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate (CID 43968583) is ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nc3ccc(F)cc3s2)cc1C.
What is the InChIKey of ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is IFGXFPYBXAJZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S2/c1-3-20-14(19)13-8(2)6-12(22-13)18-15-17-10-5-4-9(16)7-11(10)21-15/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 43968583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).