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

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

(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88847549) has the molecular formula C15H17N5O4S3 and a molecular weight of 427.53 g/mol. Its IUPAC name is (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name	(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID	88847549
Molecular Formula	C15H17N5O4S3
Molecular Weight	427.53 g/mol
Exact Mass	427.04
IUPAC Name	(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILES	C#CCNC(=O)NC1C(=O)N2CC(CSc3nnc(C)s3)(C(=O)O)CS[C@H]12
InChI	InChI=1S/C15H17N5O4S3/c1-3-4-16-13(24)17-9-10(21)20-5-15(12(22)23,6-25-11(9)20)7-26-14-19-18-8(2)27-14/h1,9,11H,4-7H2,2H3,(H,22,23)(H2,16,17,24)/t9?,11-,15?/m1/s1
InChIKey	KZEKPEGQBYTHRT-QMJNDHNRSA-N
XLogP	0.23
TPSA	124.52 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88847549) is (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C#CCNC(=O)NC1C(=O)N2CC(CSc3nnc(C)s3)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is KZEKPEGQBYTHRT-QMJNDHNRSA-N. The full InChI is InChI=1S/C15H17N5O4S3/c1-3-4-16-13(24)17-9-10(21)20-5-15(12(22)23,6-25-11(9)20)7-26-14-19-18-8(2)27-14/h1,9,11H,4-7H2,2H3,(H,22,23)(H2,16,17,24)/t9?,11-,15?/m1/s1.

What are the key properties of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 427.53 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88847549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).