(7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H26N4O5S3 — CID 54608070

About (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54608070) has the molecular formula C22H26N4O5S3 and a molecular weight of 522.67 g/mol. Its IUPAC name is (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54608070
• Molecular Formula: C22H26N4O5S3
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.11
• IUPAC Name: (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](c3ccc(O)cc3)N3CSC(=S)N(C(C)C)C3)C2SC1
• InChI: InChI=1S/C22H26N4O5S3/c1-11(2)25-9-24(10-34-22(25)32)17(13-4-6-14(27)7-5-13)18(28)23-15-19(29)26-16(21(30)31)12(3)8-33-20(15)26/h4-7,11,15,17,20,27H,8-10H2,1-3H3,(H,23,28)(H,30,31)/t15-,17+,20?/m1/s1
• InChIKey: RLLDJYRKFNTHPT-MNQXGVLQSA-N
• XLogP: 2.15
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54608070) is (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](c3ccc(O)cc3)N3CSC(=S)N(C(C)C)C3)C2SC1.

What is the InChIKey of (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RLLDJYRKFNTHPT-MNQXGVLQSA-N. The full InChI is InChI=1S/C22H26N4O5S3/c1-11(2)25-9-24(10-34-22(25)32)17(13-4-6-14(27)7-5-13)18(28)23-15-19(29)26-16(21(30)31)12(3)8-33-20(15)26/h4-7,11,15,17,20,27H,8-10H2,1-3H3,(H,23,28)(H,30,31)/t15-,17+,20?/m1/s1.

What are the key properties of (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 522.67 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54608070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).