Dicloxacillin sodium monohydrate

C19H18Cl2N3NaO6S — CID 23675786

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;hydrate
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-].O.[Na+]
InChIInChI=1S/C19H17Cl2N3O5S.Na.H2O/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);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
InChIKeySIGZQNJITOWQEF-VICXVTCVSA-M
MW510.30 g/mol
LogP—
Rot. Bonds4

About Dicloxacillin sodium monohydrate

Dicloxacillin sodium monohydrate (PubChem CID 23675786) has the molecular formula C19H18Cl2N3NaO6S and a molecular weight of 510.30 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;hydrate.

Molecular Properties

Compound NameDicloxacillin sodium monohydrate
PubChem CID23675786
Molecular FormulaC19H18Cl2N3NaO6S
Molecular Weight510.30 g/mol
Exact Mass509.02
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;hydrate
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-].O.[Na+]
InChIInChI=1S/C19H17Cl2N3O5S.Na.H2O/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);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
InChIKeySIGZQNJITOWQEF-VICXVTCVSA-M
XLogP—
TPSA142.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity752

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Cloxacillin
CID 6098
Dicloxacillin
CID 18381
Oxacillin
CID 6196
Flucloxacillin
CID 21319
Cloxacillin Sodium
CID 23675320
Dicloxacillin Sodium
CID 23667628
Oxacillin sodium salt
CID 23667631
Oxacillin Sodium
CID 23694213
Tegopen
CID 23675743
Floxacillin sodium
CID 23667629
Cloxacillin Benzathine
CID 64706
Flucloxacillin sodium monohydrate
CID 23706211

Frequently Asked Questions

What is the IUPAC name of Dicloxacillin sodium monohydrate?
The IUPAC name of Dicloxacillin sodium monohydrate (CID 23675786) 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;hydrate.
What is the SMILES notation for Dicloxacillin sodium monohydrate?
The canonical SMILES for Dicloxacillin sodium monohydrate 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-].O.[Na+].
What is the InChIKey of Dicloxacillin sodium monohydrate?
The InChIKey is SIGZQNJITOWQEF-VICXVTCVSA-M. The full InChI is InChI=1S/C19H17Cl2N3O5S.Na.H2O/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);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1.
What are the key properties of Dicloxacillin sodium monohydrate?
Dicloxacillin sodium monohydrate has a molecular weight of 510.30 g/mol, XLogP of not available, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Dicloxacillin sodium monohydrate is sourced from PubChem (CID 23675786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).