ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate

C16H21FN2O4S2 — CID 44605180

IUPACethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NCC(F)S(=O)(=O)c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C16H21FN2O4S2/c1-4-23-15(20)14(10(2)3)18-9-13(17)25(21,22)16-19-11-7-5-6-8-12(11)24-16/h5-8,10,13-14,18H,4,9H2,1-3H3/t13?,14-/m1/s1
InChIKeyAQZFJIWYIIAADU-ARLHGKGLSA-N
MW388.49 g/mol
LogP2.54
Rot. Bonds8

About ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate

ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate (PubChem CID 44605180) has the molecular formula C16H21FN2O4S2 and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
PubChem CID44605180
Molecular FormulaC16H21FN2O4S2
Molecular Weight388.49 g/mol
Exact Mass388.09
IUPAC Nameethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NCC(F)S(=O)(=O)c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C16H21FN2O4S2/c1-4-23-15(20)14(10(2)3)18-9-13(17)25(21,22)16-19-11-7-5-6-8-12(11)24-16/h5-8,10,13-14,18H,4,9H2,1-3H3/t13?,14-/m1/s1
InChIKeyAQZFJIWYIIAADU-ARLHGKGLSA-N
XLogP2.54
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
CID 44604973
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
N-(2-amino-2-hydroxyethyl)-1,3-benzothiazole-2-sulfonamide
CID 19894858
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine
CID 44604971
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate
CID 46206080
ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650040
2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole
CID 69031340

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate (CID 44605180) is ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate is CCOC(=O)[C@H](NCC(F)S(=O)(=O)c1nc2ccccc2s1)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate?
The InChIKey is AQZFJIWYIIAADU-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H21FN2O4S2/c1-4-23-15(20)14(10(2)3)18-9-13(17)25(21,22)16-19-11-7-5-6-8-12(11)24-16/h5-8,10,13-14,18H,4,9H2,1-3H3/t13?,14-/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate?
ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate has a molecular weight of 388.49 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate is sourced from PubChem (CID 44605180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).