(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H21N3O4S3 — CID 88510636

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)C(=CSC(=S)N3CCN(C)CC3)S[C@H]12
InChIInChI=1S/C15H21N3O4S3/c1-8(19)10-12(20)18-11(14(21)22)9(25-13(10)18)7-24-15(23)17-5-3-16(2)4-6-17/h7-8,10-11,13,19H,3-6H2,1-2H3,(H,21,22)/t8-,10+,11?,13-/m1/s1
InChIKeySASDHBSTSIFBID-FSWKUEMBSA-N
MW403.55 g/mol
LogP0.46
Rot. Bonds3

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88510636) has the molecular formula C15H21N3O4S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88510636
Molecular FormulaC15H21N3O4S3
Molecular Weight403.55 g/mol
Exact Mass403.07
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)C(=CSC(=S)N3CCN(C)CC3)S[C@H]12
InChIInChI=1S/C15H21N3O4S3/c1-8(19)10-12(20)18-11(14(21)22)9(25-13(10)18)7-24-15(23)17-5-3-16(2)4-6-17/h7-8,10-11,13,19H,3-6H2,1-2H3,(H,21,22)/t8-,10+,11?,13-/m1/s1
InChIKeySASDHBSTSIFBID-FSWKUEMBSA-N
XLogP0.46
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88510636) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)C(=CSC(=S)N3CCN(C)CC3)S[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SASDHBSTSIFBID-FSWKUEMBSA-N. The full InChI is InChI=1S/C15H21N3O4S3/c1-8(19)10-12(20)18-11(14(21)22)9(25-13(10)18)7-24-15(23)17-5-3-16(2)4-6-17/h7-8,10-11,13,19H,3-6H2,1-2H3,(H,21,22)/t8-,10+,11?,13-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 403.55 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methylpiperazine-1-carbothioyl)sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88510636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).