(6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H17N3O6S2 — CID 88639281

IUPAC(6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](Nc3ncc(C(=O)c4ccccc4)s3)[C@@H]2SC1
InChIInChI=1S/C20H17N3O6S2/c1-10(24)29-8-12-9-30-18-14(17(26)23(18)15(12)19(27)28)22-20-21-7-13(31-20)16(25)11-5-3-2-4-6-11/h2-7,14,18H,8-9H2,1H3,(H,21,22)(H,27,28)/t14-,18-/m0/s1
InChIKeyDWLBHODMCBTPBH-KSSFIOAISA-N
MW459.51 g/mol
LogP1.97
Rot. Bonds7

About (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88639281) has the molecular formula C20H17N3O6S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88639281
Molecular FormulaC20H17N3O6S2
Molecular Weight459.51 g/mol
Exact Mass459.06
IUPAC Name(6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](Nc3ncc(C(=O)c4ccccc4)s3)[C@@H]2SC1
InChIInChI=1S/C20H17N3O6S2/c1-10(24)29-8-12-9-30-18-14(17(26)23(18)15(12)19(27)28)22-20-21-7-13(31-20)16(25)11-5-3-2-4-6-11/h2-7,14,18H,8-9H2,1H3,(H,21,22)(H,27,28)/t14-,18-/m0/s1
InChIKeyDWLBHODMCBTPBH-KSSFIOAISA-N
XLogP1.97
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88639281) is (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](Nc3ncc(C(=O)c4ccccc4)s3)[C@@H]2SC1.
What is the InChIKey of (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DWLBHODMCBTPBH-KSSFIOAISA-N. The full InChI is InChI=1S/C20H17N3O6S2/c1-10(24)29-8-12-9-30-18-14(17(26)23(18)15(12)19(27)28)22-20-21-7-13(31-20)16(25)11-5-3-2-4-6-11/h2-7,14,18H,8-9H2,1H3,(H,21,22)(H,27,28)/t14-,18-/m0/s1.
What are the key properties of (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 459.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-3-(acetyloxymethyl)-7-[(5-benzoyl-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88639281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).