(6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H23N9O6S4 — CID 70548524

About (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70548524) has the molecular formula C23H23N9O6S4 and a molecular weight of 649.76 g/mol. Its IUPAC name is (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]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: (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70548524
• Molecular Formula: C23H23N9O6S4
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.07
• IUPAC Name: (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CSC1=NN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccccc2)C(=O)CS1
• InChI: InChI=1S/C23H23N9O6S4/c1-30-22(26-28-29-30)41-9-12-8-40-19-15(18(35)31(19)16(12)20(36)37)24-17(34)14(11-6-4-3-5-7-11)25-21(38)32-13(33)10-42-23(27-32)39-2/h3-7,14-15,19H,8-10H2,1-2H3,(H,24,34)(H,25,38)(H,36,37)/t14?,15?,19-/m0/s1
• InChIKey: CHEGJAGJSLXCGW-ZOJXTTQQSA-N
• XLogP: 0.70
• TPSA: 192.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]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 (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70548524) is (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]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 (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]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 (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSC1=NN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccccc2)C(=O)CS1.

What is the InChIKey of (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]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 CHEGJAGJSLXCGW-ZOJXTTQQSA-N. The full InChI is InChI=1S/C23H23N9O6S4/c1-30-22(26-28-29-30)41-9-12-8-40-19-15(18(35)31(19)16(12)20(36)37)24-17(34)14(11-6-4-3-5-7-11)25-21(38)32-13(33)10-42-23(27-32)39-2/h3-7,14-15,19H,8-10H2,1-2H3,(H,24,34)(H,25,38)(H,36,37)/t14?,15?,19-/m0/s1.

What are the key properties of (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]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 649.76 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]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 70548524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).