(6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17N9O5S4 — CID 154411141

About (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154411141) has the molecular formula C17H17N9O5S4 and a molecular weight of 555.65 g/mol. Its IUPAC name is (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154411141
• Molecular Formula: C17H17N9O5S4
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.02
• IUPAC Name: (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNC(=S)Nc1nc(C(=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cs1
• InChI: InChI=1S/C17H17N9O5S4/c1-18-15(32)21-16-19-7(5-34-16)10(27)11(28)20-8-12(29)26-9(14(30)31)6(3-33-13(8)26)4-35-17-22-23-24-25(17)2/h5,8,13H,3-4H2,1-2H3,(H,20,28)(H,30,31)(H2,18,19,21,32)/t8?,13-/m1/s1
• InChIKey: WPLHECOSCKGREN-AZMWARKLSA-N
• XLogP: -0.70
• TPSA: 184.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154411141) is (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNC(=S)Nc1nc(C(=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WPLHECOSCKGREN-AZMWARKLSA-N. The full InChI is InChI=1S/C17H17N9O5S4/c1-18-15(32)21-16-19-7(5-34-16)10(27)11(28)20-8-12(29)26-9(14(30)31)6(3-33-13(8)26)4-35-17-22-23-24-25(17)2/h5,8,13H,3-4H2,1-2H3,(H,20,28)(H,30,31)(H2,18,19,21,32)/t8?,13-/m1/s1.

What are the key properties of (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 555.65 g/mol, XLogP of -0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[2-(methylcarbamothioylamino)-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154411141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).