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Cephalothin

C16H16N2O6S2 — CID 6024

💊View drug profile → cefalotin

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIInChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKeyXIURVHNZVLADCM-IUODEOHRSA-N
MW396.45 g/mol
LogP0.59
Rot. Bonds6

About Cephalothin

Cephalothin (PubChem CID 6024) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound NameCephalothin
PubChem CID6024
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIInChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKeyXIURVHNZVLADCM-IUODEOHRSA-N
XLogP0.59
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Cefoxitin Sodium
CID 23667300
Cephalothin Sodium
CID 23675321
Cefalotin(1-)
CID 7048634
Degraded Cephaloridine
CID 5287902
Lopac-C-4520
CID 23684974
3-[(Acetyloxy)methyl]-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2612
Cephalothin Group
CID 46936680
(2S)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
CID 5288660
sodium;(6S,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23663388
Sodium 3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23689697

Frequently Asked Questions

What is the IUPAC name of Cephalothin?
The IUPAC name of Cephalothin (CID 6024) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for Cephalothin?
The canonical SMILES for Cephalothin is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.
What is the InChIKey of Cephalothin?
The InChIKey is XIURVHNZVLADCM-IUODEOHRSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1.
What are the key properties of Cephalothin?
Cephalothin has a molecular weight of 396.45 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Cephalothin is sourced from PubChem (CID 6024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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