(6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C12H17N5O3S3 — CID 70613694

IUPAC(6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCN(C)c1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)s1
InChIInChI=1S/C12H17N5O3S3/c1-16(2)10-14-15-11(23-10)22-5-12(9(19)20)3-17-7(18)6(13)8(17)21-4-12/h6,8H,3-5,13H2,1-2H3,(H,19,20)/t6?,8-,12?/m1/s1
InChIKeyFPDOAWIGUWFJNW-BCIJWEBZSA-N
MW375.50 g/mol
LogP0.01
Rot. Bonds5

About (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70613694) has the molecular formula C12H17N5O3S3 and a molecular weight of 375.50 g/mol. Its IUPAC name is (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70613694
Molecular FormulaC12H17N5O3S3
Molecular Weight375.50 g/mol
Exact Mass375.05
IUPAC Name(6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCN(C)c1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)s1
InChIInChI=1S/C12H17N5O3S3/c1-16(2)10-14-15-11(23-10)22-5-12(9(19)20)3-17-7(18)6(13)8(17)21-4-12/h6,8H,3-5,13H2,1-2H3,(H,19,20)/t6?,8-,12?/m1/s1
InChIKeyFPDOAWIGUWFJNW-BCIJWEBZSA-N
XLogP0.01
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70613694) is (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CN(C)c1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)s1.
What is the InChIKey of (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is FPDOAWIGUWFJNW-BCIJWEBZSA-N. The full InChI is InChI=1S/C12H17N5O3S3/c1-16(2)10-14-15-11(23-10)22-5-12(9(19)20)3-17-7(18)6(13)8(17)21-4-12/h6,8H,3-5,13H2,1-2H3,(H,19,20)/t6?,8-,12?/m1/s1.
What are the key properties of (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 375.50 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70613694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).