Dicloxacillin Sodium

C19H16Cl2N3NaO5S — CID 23667628

IUPACsodium (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-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)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C19H17Cl2N3O5S.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
InChIKeyGXOMMGAFBINOJY-SLINCCQESA-M
MW492.30 g/mol
LogP—
Rot. Bonds4

About Dicloxacillin Sodium

Dicloxacillin Sodium (PubChem CID 23667628) has the molecular formula C19H16Cl2N3NaO5S and a molecular weight of 492.30 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-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 NameDicloxacillin Sodium
PubChem CID23667628
Molecular FormulaC19H16Cl2N3NaO5S
Molecular Weight492.30 g/mol
Exact Mass491.01
IUPAC Namesodium (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-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)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C19H17Cl2N3O5S.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
InChIKeyGXOMMGAFBINOJY-SLINCCQESA-M
XLogP—
TPSA141.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity752

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Dicloxacillin Sodium?
The IUPAC name of Dicloxacillin Sodium (CID 23667628) is sodium (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-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 Dicloxacillin Sodium?
The canonical SMILES for Dicloxacillin Sodium is CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)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 Dicloxacillin Sodium?
The InChIKey is GXOMMGAFBINOJY-SLINCCQESA-M. The full InChI is InChI=1S/C19H17Cl2N3O5S.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 Dicloxacillin Sodium?
Dicloxacillin Sodium has a molecular weight of 492.30 g/mol, XLogP of not available, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Dicloxacillin Sodium is sourced from PubChem (CID 23667628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).