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

C17H18N2O4S3 — CID 57044317

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]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)N(C)c3ccccc3)S[C@H]12
InChIInChI=1S/C17H18N2O4S3/c1-9(20)12-14(21)19-13(16(22)23)11(26-15(12)19)8-25-17(24)18(2)10-6-4-3-5-7-10/h3-9,12-13,15,20H,1-2H3,(H,22,23)/t9-,12+,13?,15-/m1/s1
InChIKeyVXVZYHOIRRYSIL-YNGJNMIJSA-N
MW410.54 g/mol
LogP2.35
Rot. Bonds4

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57044317) has the molecular formula C17H18N2O4S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]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-[[methyl(phenyl)carbamothioyl]sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57044317
Molecular FormulaC17H18N2O4S3
Molecular Weight410.54 g/mol
Exact Mass410.04
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]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)N(C)c3ccccc3)S[C@H]12
InChIInChI=1S/C17H18N2O4S3/c1-9(20)12-14(21)19-13(16(22)23)11(26-15(12)19)8-25-17(24)18(2)10-6-4-3-5-7-10/h3-9,12-13,15,20H,1-2H3,(H,22,23)/t9-,12+,13?,15-/m1/s1
InChIKeyVXVZYHOIRRYSIL-YNGJNMIJSA-N
XLogP2.35
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]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-[[methyl(phenyl)carbamothioyl]sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57044317) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]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-[[methyl(phenyl)carbamothioyl]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-[[methyl(phenyl)carbamothioyl]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)N(C)c3ccccc3)S[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VXVZYHOIRRYSIL-YNGJNMIJSA-N. The full InChI is InChI=1S/C17H18N2O4S3/c1-9(20)12-14(21)19-13(16(22)23)11(26-15(12)19)8-25-17(24)18(2)10-6-4-3-5-7-10/h3-9,12-13,15,20H,1-2H3,(H,22,23)/t9-,12+,13?,15-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[methyl(phenyl)carbamothioyl]sulfanylmethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57044317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).