ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate

C14H14FNO2S — CID 79471236

IUPACethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3cc(F)ccc3s2)CCC1
InChIInChI=1S/C14H14FNO2S/c1-2-18-13(17)14(6-3-7-14)12-16-10-8-9(15)4-5-11(10)19-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCBTWCKNJWMFPEV-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.42
Rot. Bonds3

About ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate

ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate (PubChem CID 79471236) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate
PubChem CID79471236
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Nameethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3cc(F)ccc3s2)CCC1
InChIInChI=1S/C14H14FNO2S/c1-2-18-13(17)14(6-3-7-14)12-16-10-8-9(15)4-5-11(10)19-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCBTWCKNJWMFPEV-UHFFFAOYSA-N
XLogP3.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,3-benzothiazole-2-carboxylate
CID 640708
4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
(1,3-Benzothiazol-2-yl)acetic acid
CID 4961664
Benzothiazol-2-YL-acetic acid ethyl ester
CID 359796
Ethyl 3-(2-benzothiazolyl) pyruvate
CID 236243
Methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 661084
1,3-Benzothiazol-2-ylmethyl acetate
CID 2304534
1-(1,3-Benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 2545746
3-(1,3-benzothiazol-2-ylthio)dihydro-2(3H)-furanone
CID 2947593
1,3-Benzothiazol-2-ylmethyl pentanoate
CID 2418974
5-(1,3-Benzothiazol-2-yl)pentanoic acid
CID 1971493

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate (CID 79471236) is ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2nc3cc(F)ccc3s2)CCC1.
What is the InChIKey of ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate?
The InChIKey is CBTWCKNJWMFPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-2-18-13(17)14(6-3-7-14)12-16-10-8-9(15)4-5-11(10)19-12/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate?
ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 79471236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).