(6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54109402) has the molecular formula C18H15ClN4O4S3 and a molecular weight of 483.00 g/mol. Its IUPAC name is (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54109402
Molecular Formula	C18H15ClN4O4S3
Molecular Weight	483.00 g/mol
Exact Mass	481.99
IUPAC Name	(6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3snnc3CCl)CS[C@@H]12
InChI	InChI=1S/C18H15ClN4O4S3/c19-7-10-18(30-22-21-10)29-11-8-28-16-13(15(25)23(16)14(11)17(26)27)20-12(24)6-9-4-2-1-3-5-9/h1-5,13,16H,6-8H2,(H,20,24)(H,26,27)/t13-,16+/m1/s1
InChIKey	NGAAAJXARBUNDD-CJNGLKHVSA-N
XLogP	2.31
TPSA	112.49 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.00
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54109402) is (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3snnc3CCl)CS[C@@H]12.

What is the InChIKey of (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NGAAAJXARBUNDD-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H15ClN4O4S3/c19-7-10-18(30-22-21-10)29-11-8-28-16-13(15(25)23(16)14(11)17(26)27)20-12(24)6-9-4-2-1-3-5-9/h1-5,13,16H,6-8H2,(H,20,24)(H,26,27)/t13-,16+/m1/s1.

What are the key properties of (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 483.00 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54109402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).