(6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C15H20N4O4S3 — CID 70073337

IUPAC(6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCc1nnc(SCC2=C(C(=O)C(C)(C)C)N3C(=O)[C@@H](N)[C@H]3S(=O)(=O)C2)s1
InChIInChI=1S/C15H20N4O4S3/c1-7-17-18-14(25-7)24-5-8-6-26(22,23)13-9(16)12(21)19(13)10(8)11(20)15(2,3)4/h9,13H,5-6,16H2,1-4H3/t9-,13-/m1/s1
InChIKeyWSIZKDNFQFAZSX-NOZJJQNGSA-N
MW416.55 g/mol
LogP0.73
Rot. Bonds4

About (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 70073337) has the molecular formula C15H20N4O4S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID70073337
Molecular FormulaC15H20N4O4S3
Molecular Weight416.55 g/mol
Exact Mass416.06
IUPAC Name(6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCc1nnc(SCC2=C(C(=O)C(C)(C)C)N3C(=O)[C@@H](N)[C@H]3S(=O)(=O)C2)s1
InChIInChI=1S/C15H20N4O4S3/c1-7-17-18-14(25-7)24-5-8-6-26(22,23)13-9(16)12(21)19(13)10(8)11(20)15(2,3)4/h9,13H,5-6,16H2,1-4H3/t9-,13-/m1/s1
InChIKeyWSIZKDNFQFAZSX-NOZJJQNGSA-N
XLogP0.73
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 70073337) is (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is Cc1nnc(SCC2=C(C(=O)C(C)(C)C)N3C(=O)[C@@H](N)[C@H]3S(=O)(=O)C2)s1.
What is the InChIKey of (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is WSIZKDNFQFAZSX-NOZJJQNGSA-N. The full InChI is InChI=1S/C15H20N4O4S3/c1-7-17-18-14(25-7)24-5-8-6-26(22,23)13-9(16)12(21)19(13)10(8)11(20)15(2,3)4/h9,13H,5-6,16H2,1-4H3/t9-,13-/m1/s1.
What are the key properties of (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 416.55 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 70073337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).