ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate

C14H19NO2S — CID 114818769

IUPACethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)CC1(CCCC1)CC2
InChIInChI=1S/C14H19NO2S/c1-2-17-13(16)12-15-10-5-8-14(6-3-4-7-14)9-11(10)18-12/h2-9H2,1H3
InChIKeyLAYQPHBBSXALSY-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.37
Rot. Bonds2

About ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate

ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate (PubChem CID 114818769) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate.

Molecular Properties

Compound Nameethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate
PubChem CID114818769
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nameethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)CC1(CCCC1)CC2
InChIInChI=1S/C14H19NO2S/c1-2-17-13(16)12-15-10-5-8-14(6-3-4-7-14)9-11(10)18-12/h2-9H2,1H3
InChIKeyLAYQPHBBSXALSY-UHFFFAOYSA-N
XLogP3.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate with MolForge

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Related Compounds

ethyl 5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylate
CID 61385458
ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
CID 14955933
ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 61385455
ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate
CID 112682520
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909
4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine
CID 114818537
ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate
CID 61385445
ethyl 4-hydroxy-5-methyl-1,3-thiazole-2-carboxylate
CID 15691762
ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 64752018
2-amino-6-ethoxy-5,7-dihydro-4H-1,3-benzothiazol-6-ol
CID 163579006
ethyl 4-(1-aminocyclobutyl)-1,3-thiazole-2-carboxylate
CID 70793451
ethyl 2-(1-aminocycloheptyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527165

Frequently Asked Questions

What is the IUPAC name of ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate?
The IUPAC name of ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate (CID 114818769) is ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate.
What is the SMILES notation for ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate?
The canonical SMILES for ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate is CCOC(=O)c1nc2c(s1)CC1(CCCC1)CC2.
What is the InChIKey of ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate?
The InChIKey is LAYQPHBBSXALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-17-13(16)12-15-10-5-8-14(6-3-4-7-14)9-11(10)18-12/h2-9H2,1H3.
What are the key properties of ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate?
ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-carboxylate is sourced from PubChem (CID 114818769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).