methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H33N9O6S3 — CID 91415158

About methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91415158) has the molecular formula C24H33N9O6S3 and a molecular weight of 639.79 g/mol. Its IUPAC name is methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91415158
• Molecular Formula: C24H33N9O6S3
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.17
• IUPAC Name: methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2N1C(=O)[C@]2(NC(=O)Cc1csc(N)n1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C24H33N9O6S3/c1-23(2,3)20(37)39-24(27-15(34)9-14-12-41-21(25)26-14)18(36)33-16(17(35)38-6)13(10-40-19(24)33)11-42-22-28-29-30-32(22)8-7-31(4)5/h12,19H,7-11H2,1-6H3,(H2,25,26)(H,27,34)/t19-,24-/m0/s1
• InChIKey: JUNQTDHRCWQPPM-CYFREDJKSA-N
• XLogP: 0.35
• TPSA: 187.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91415158) is methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2N1C(=O)[C@]2(NC(=O)Cc1csc(N)n1)OC(=O)C(C)(C)C.

What is the InChIKey of methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JUNQTDHRCWQPPM-CYFREDJKSA-N. The full InChI is InChI=1S/C24H33N9O6S3/c1-23(2,3)20(37)39-24(27-15(34)9-14-12-41-21(25)26-14)18(36)33-16(17(35)38-6)13(10-40-19(24)33)11-42-22-28-29-30-32(22)8-7-31(4)5/h12,19H,7-11H2,1-6H3,(H2,25,26)(H,27,34)/t19-,24-/m0/s1.

What are the key properties of methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 639.79 g/mol, XLogP of 0.35, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-(2,2-dimethylpropanoyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91415158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).