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

C14H11FN2O2S2 — CID 43968623

IUPACethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C14H11FN2O2S2/c1-2-19-13(18)9-5-6-20-12(9)17-14-16-10-4-3-8(15)7-11(10)21-14/h3-7H,2H2,1H3,(H,16,17)
InChIKeyTVKSXNQKCUTELX-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.42
Rot. Bonds4

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

ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate (PubChem CID 43968623) has the molecular formula C14H11FN2O2S2 and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate
PubChem CID43968623
Molecular FormulaC14H11FN2O2S2
Molecular Weight322.39 g/mol
Exact Mass322.02
IUPAC Nameethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C14H11FN2O2S2/c1-2-19-13(18)9-5-6-20-12(9)17-14-16-10-4-3-8(15)7-11(10)21-14/h3-7H,2H2,1H3,(H,16,17)
InChIKeyTVKSXNQKCUTELX-UHFFFAOYSA-N
XLogP4.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 43968572
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43968613
methyl N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]thiophene-3-carbonyl]carbamate
CID 7158844
ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110825430
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate
CID 3363728
ethyl 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]acetate
CID 60810692
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl carbamate
CID 83204723
4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7109940
N-(2,6-dimethylphenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79143552

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate (CID 43968623) is ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1Nc1nc2ccc(F)cc2s1.
What is the InChIKey of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate?
The InChIKey is TVKSXNQKCUTELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S2/c1-2-19-13(18)9-5-6-20-12(9)17-14-16-10-4-3-8(15)7-11(10)21-14/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate?
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 43968623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).