(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

C11H13N5O4S2 — CID 70528405

IUPAC(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
SMILESC[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)C(=CSc3nnnn3C)S[C@H]12
InChIInChI=1S/C11H13N5O4S2/c1-4(17)6-8(18)16-7(10(19)20)5(22-9(6)16)3-21-11-12-13-14-15(11)2/h3-4,6-7,9,17H,1-2H3,(H,19,20)/t4-,6-,7?,9-/m1/s1
InChIKeyCLJIYDHFSHEBBV-JCPPFZSYSA-N
MW343.39 g/mol
LogP-0.49
Rot. Bonds4

About (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

(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 (PubChem CID 70528405) has the molecular formula C11H13N5O4S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70528405
Molecular FormulaC11H13N5O4S2
Molecular Weight343.39 g/mol
Exact Mass343.04
IUPAC Name(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
SMILESC[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)C(=CSc3nnnn3C)S[C@H]12
InChIInChI=1S/C11H13N5O4S2/c1-4(17)6-8(18)16-7(10(19)20)5(22-9(6)16)3-21-11-12-13-14-15(11)2/h3-4,6-7,9,17H,1-2H3,(H,19,20)/t4-,6-,7?,9-/m1/s1
InChIKeyCLJIYDHFSHEBBV-JCPPFZSYSA-N
XLogP-0.49
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)C(=CSc3nnnn3C)S[C@H]12.
What is the InChIKey of (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?
The InChIKey is CLJIYDHFSHEBBV-JCPPFZSYSA-N. The full InChI is InChI=1S/C11H13N5O4S2/c1-4(17)6-8(18)16-7(10(19)20)5(22-9(6)16)3-21-11-12-13-14-15(11)2/h3-4,6-7,9,17H,1-2H3,(H,19,20)/t4-,6-,7?,9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.39 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70528405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).