Floxacillin sodium

C19H16ClFN3NaO5S — CID 23667629

IUPACsodium (2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1
InChIKeyOTEANHMVDHZOPB-SLINCCQESA-M
MW475.90 g/mol
LogP—
Rot. Bonds4

About Floxacillin sodium

Floxacillin sodium (PubChem CID 23667629) has the molecular formula C19H16ClFN3NaO5S and a molecular weight of 475.90 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound NameFloxacillin sodium
PubChem CID23667629
Molecular FormulaC19H16ClFN3NaO5S
Molecular Weight475.90 g/mol
Exact Mass475.04
IUPAC Namesodium (2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1
InChIKeyOTEANHMVDHZOPB-SLINCCQESA-M
XLogP—
TPSA141.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity764

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Floxacillin sodium?
The IUPAC name of Floxacillin sodium (CID 23667629) is sodium (2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for Floxacillin sodium?
The canonical SMILES for Floxacillin sodium is CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+].
What is the InChIKey of Floxacillin sodium?
The InChIKey is OTEANHMVDHZOPB-SLINCCQESA-M. The full InChI is InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1.
What are the key properties of Floxacillin sodium?
Floxacillin sodium has a molecular weight of 475.90 g/mol, XLogP of not available, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Floxacillin sodium is sourced from PubChem (CID 23667629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).