(6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18N2O5S — CID 56620273

IUPAC(6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CO)CS[C@@H]23)c(C)c1
InChIInChI=1S/C17H18N2O5S/c1-8-3-4-11(9(2)5-8)14(21)18-12-15(22)19-13(17(23)24)10(6-20)7-25-16(12)19/h3-5,12,16,20H,6-7H2,1-2H3,(H,18,21)(H,23,24)/t12-,16-/m0/s1
InChIKeyIPELVXUSFAUYBB-LRDDRELGSA-N
MW362.41 g/mol
LogP0.65
Rot. Bonds4

About (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56620273) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56620273
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name(6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CO)CS[C@@H]23)c(C)c1
InChIInChI=1S/C17H18N2O5S/c1-8-3-4-11(9(2)5-8)14(21)18-12-15(22)19-13(17(23)24)10(6-20)7-25-16(12)19/h3-5,12,16,20H,6-7H2,1-2H3,(H,18,21)(H,23,24)/t12-,16-/m0/s1
InChIKeyIPELVXUSFAUYBB-LRDDRELGSA-N
XLogP0.65
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7S)-7-[(4-ethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 158341723
(6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827016
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
(6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504347
(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14829540
(6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88630091
(6R,7R)-3-(hydroxymethyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70525889
(6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 27521831
benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154410948
benzhydryl (6R)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70491125
7-acetamido-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69010448
7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69011205

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56620273) is (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CO)CS[C@@H]23)c(C)c1.
What is the InChIKey of (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IPELVXUSFAUYBB-LRDDRELGSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-8-3-4-11(9(2)5-8)14(21)18-12-15(22)19-13(17(23)24)10(6-20)7-25-16(12)19/h3-5,12,16,20H,6-7H2,1-2H3,(H,18,21)(H,23,24)/t12-,16-/m0/s1.
What are the key properties of (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56620273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).