(6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17N5O7S3 — CID 70571144

About (6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70571144) has the molecular formula C17H17N5O7S3 and a molecular weight of 499.55 g/mol. Its IUPAC name is (6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70571144
• Molecular Formula: C17H17N5O7S3
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.03
• IUPAC Name: (6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)Cc2cc(=O)[nH]o2)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]21
• InChI: InChI=1S/C17H17N5O7S3/c1-7-19-20-16(32-7)31-6-8-5-30-15-17(28-2,14(27)22(15)12(8)13(25)26)18-10(23)3-9-4-11(24)21-29-9/h4,15H,3,5-6H2,1-2H3,(H,18,23)(H,21,24)(H,25,26)/t15-,17+/m1/s1
• InChIKey: HQEWORINIFBDMU-WBVHZDCISA-N
• XLogP: 0.18
• TPSA: 167.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70571144) is (6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)Cc2cc(=O)[nH]o2)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]21.

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

The InChIKey is HQEWORINIFBDMU-WBVHZDCISA-N. The full InChI is InChI=1S/C17H17N5O7S3/c1-7-19-20-16(32-7)31-6-8-5-30-15-17(28-2,14(27)22(15)12(8)13(25)26)18-10(23)3-9-4-11(24)21-29-9/h4,15H,3,5-6H2,1-2H3,(H,18,23)(H,21,24)(H,25,26)/t15-,17+/m1/s1.

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

(6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70571144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).