(6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H13N5O4S3 — CID 88662427

IUPAC(6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)SS[C@H]12
InChIInChI=1S/C11H13N5O4S3/c1-4(17)6-8(18)16-7(10(19)20)5(22-23-9(6)16)3-21-11-12-13-14-15(11)2/h4,6,9,17H,3H2,1-2H3,(H,19,20)/t4?,6-,9+/m0/s1
InChIKeyVTCCYKVARRAKER-DHSJVARPSA-N
MW375.46 g/mol
LogP0.16
Rot. Bonds5

About (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88662427) has the molecular formula C11H13N5O4S3 and a molecular weight of 375.46 g/mol. Its IUPAC name is (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88662427
Molecular FormulaC11H13N5O4S3
Molecular Weight375.46 g/mol
Exact Mass375.01
IUPAC Name(6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)SS[C@H]12
InChIInChI=1S/C11H13N5O4S3/c1-4(17)6-8(18)16-7(10(19)20)5(22-23-9(6)16)3-21-11-12-13-14-15(11)2/h4,6,9,17H,3H2,1-2H3,(H,19,20)/t4?,6-,9+/m0/s1
InChIKeyVTCCYKVARRAKER-DHSJVARPSA-N
XLogP0.16
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601917
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88648526
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(6R,7R)-7-acetamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12849600
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
(6S,7R)-7-[acetyl(bromo)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88743066
(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
(5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltetrazol-5-yl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70528405

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88662427) is (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)SS[C@H]12.
What is the InChIKey of (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VTCCYKVARRAKER-DHSJVARPSA-N. The full InChI is InChI=1S/C11H13N5O4S3/c1-4(17)6-8(18)16-7(10(19)20)5(22-23-9(6)16)3-21-11-12-13-14-15(11)2/h4,6,9,17H,3H2,1-2H3,(H,19,20)/t4?,6-,9+/m0/s1.
What are the key properties of (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 375.46 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88662427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).