(2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H28N4O5S3 — CID 98558894

About (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 98558894) has the molecular formula C22H28N4O5S3 and a molecular weight of 524.69 g/mol. Its IUPAC name is (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 98558894
• Molecular Formula: C22H28N4O5S3
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.12
• IUPAC Name: (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)N1CN([C@H](C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccc(O)cc2)CSC1=S
• InChI: InChI=1S/C22H28N4O5S3/c1-11(2)25-9-24(10-33-21(25)32)15(12-5-7-13(27)8-6-12)17(28)23-14-18(29)26-16(20(30)31)22(3,4)34-19(14)26/h5-8,11,14-16,19,27H,9-10H2,1-4H3,(H,23,28)(H,30,31)/t14-,15-,16+,19+/m0/s1
• InChIKey: HLOVLXOMEHUUPK-YIOZNXECSA-N
• XLogP: 2.02
• 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	524.69
LogP ≤ 5	2.02
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 (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 98558894) is (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)N1CN([C@H](C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccc(O)cc2)CSC1=S.

What is the InChIKey of (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is HLOVLXOMEHUUPK-YIOZNXECSA-N. The full InChI is InChI=1S/C22H28N4O5S3/c1-11(2)25-9-24(10-33-21(25)32)15(12-5-7-13(27)8-6-12)17(28)23-14-18(29)26-16(20(30)31)22(3,4)34-19(14)26/h5-8,11,14-16,19,27H,9-10H2,1-4H3,(H,23,28)(H,30,31)/t14-,15-,16+,19+/m0/s1.

What are the key properties of (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 524.69 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6S)-6-[[(2S)-2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 98558894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).