ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

C14H14BrNO3S — CID 106886066

IUPACethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3occc3Br)nc21
InChIInChI=1S/C14H14BrNO3S/c1-2-18-14(17)8-4-3-5-10-11(8)16-13(20-10)12-9(15)6-7-19-12/h6-8H,2-5H2,1H3
InChIKeyRFUQJDXDYUJZKP-UHFFFAOYSA-N
MW356.24 g/mol
LogP4.15
Rot. Bonds3

About ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 106886066) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID106886066
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Nameethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3occc3Br)nc21
InChIInChI=1S/C14H14BrNO3S/c1-2-18-14(17)8-4-3-5-10-11(8)16-13(20-10)12-9(15)6-7-19-12/h6-8H,2-5H2,1H3
InChIKeyRFUQJDXDYUJZKP-UHFFFAOYSA-N
XLogP4.15
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 104822757
ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 103570054
ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 177310331
ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide
CID 161008267
ethyl 2-(4-bromo-2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 114905332
ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 166419365
ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 113395648
ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 106411462
ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 86815985
2-(3-bromofuran-2-yl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 106886088
ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 103595044
ethyl 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 116705336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 106886066) is ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is CCOC(=O)C1CCCc2sc(-c3occc3Br)nc21.
What is the InChIKey of ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is RFUQJDXDYUJZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-2-18-14(17)8-4-3-5-10-11(8)16-13(20-10)12-9(15)6-7-19-12/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 356.24 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 106886066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).