methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate

C19H19FN2O4S3 — CID 91379731

IUPACmethyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc2nc(Sc3ccc(F)cc3)sc2c1)C(C)C
InChIInChI=1S/C19H19FN2O4S3/c1-11(2)17(18(23)26-3)22-29(24,25)14-8-9-15-16(10-14)28-19(21-15)27-13-6-4-12(20)5-7-13/h4-11,17,22H,1-3H3/t17-/m1/s1
InChIKeyLXGUWJUKHVEFRX-QGZVFWFLSA-N
MW454.57 g/mol
LogP4.06
Rot. Bonds7

About methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate

methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate (PubChem CID 91379731) has the molecular formula C19H19FN2O4S3 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate
PubChem CID91379731
Molecular FormulaC19H19FN2O4S3
Molecular Weight454.57 g/mol
Exact Mass454.05
IUPAC Namemethyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc2nc(Sc3ccc(F)cc3)sc2c1)C(C)C
InChIInChI=1S/C19H19FN2O4S3/c1-11(2)17(18(23)26-3)22-29(24,25)14-8-9-15-16(10-14)28-19(21-15)27-13-6-4-12(20)5-7-13/h4-11,17,22H,1-3H3/t17-/m1/s1
InChIKeyLXGUWJUKHVEFRX-QGZVFWFLSA-N
XLogP4.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate (CID 91379731) is methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc2nc(Sc3ccc(F)cc3)sc2c1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate?
The InChIKey is LXGUWJUKHVEFRX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19FN2O4S3/c1-11(2)17(18(23)26-3)22-29(24,25)14-8-9-15-16(10-14)28-19(21-15)27-13-6-4-12(20)5-7-13/h4-11,17,22H,1-3H3/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate?
methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate has a molecular weight of 454.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 91379731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).