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

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

(6R,7R)-3-[4-[(carbamothioylamino)methyl]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 154442937) has the molecular formula C19H18N6O4S4 and a molecular weight of 522.66 g/mol. Its IUPAC name is (6R,7R)-3-[4-[(carbamothioylamino)methyl]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	(6R,7R)-3-[4-[(carbamothioylamino)methyl]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	154442937
Molecular Formula	C19H18N6O4S4
Molecular Weight	522.66 g/mol
Exact Mass	522.03
IUPAC Name	(6R,7R)-3-[4-[(carbamothioylamino)methyl]thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	NC(=S)NCc1nnsc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
InChI	InChI=1S/C19H18N6O4S4/c20-19(30)21-7-10-18(33-24-23-10)32-11-8-31-16-13(15(27)25(16)14(11)17(28)29)22-12(26)6-9-4-2-1-3-5-9/h1-5,13,16H,6-8H2,(H,22,26)(H,28,29)(H3,20,21,30)/t13-,16-/m1/s1
InChIKey	YRIUFNTYJDINOF-CZUORRHYSA-N
XLogP	0.90
TPSA	150.54 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[4-[(carbamothioylamino)methyl]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 (6R,7R)-3-[4-[(carbamothioylamino)methyl]thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154442937) is (6R,7R)-3-[4-[(carbamothioylamino)methyl]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 (6R,7R)-3-[4-[(carbamothioylamino)methyl]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 (6R,7R)-3-[4-[(carbamothioylamino)methyl]thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=S)NCc1nnsc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-[4-[(carbamothioylamino)methyl]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 YRIUFNTYJDINOF-CZUORRHYSA-N. The full InChI is InChI=1S/C19H18N6O4S4/c20-19(30)21-7-10-18(33-24-23-10)32-11-8-31-16-13(15(27)25(16)14(11)17(28)29)22-12(26)6-9-4-2-1-3-5-9/h1-5,13,16H,6-8H2,(H,22,26)(H,28,29)(H3,20,21,30)/t13-,16-/m1/s1.

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

(6R,7R)-3-[4-[(carbamothioylamino)methyl]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 522.66 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[4-[(carbamothioylamino)methyl]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 154442937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).