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

C19H21N5O6S5 — CID 57010723

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

(6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57010723) has the molecular formula C19H21N5O6S5 and a molecular weight of 575.74 g/mol. Its IUPAC name is (6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57010723
• Molecular Formula: C19H21N5O6S5
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.01
• IUPAC Name: (6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)CS(=O)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3nnc(N(C)C)s3)CS[C@H]21
• InChI: InChI=1S/C19H21N5O6S5/c1-23(2)17-21-22-18(34-17)33-8-10-7-32-16-19(30-3,15(28)24(16)13(10)14(26)27)20-11(25)9-35(29)12-5-4-6-31-12/h4-6,16H,7-9H2,1-3H3,(H,20,25)(H,26,27)/t16-,19-,35?/m0/s1
• InChIKey: BUWJYUZUXBBQOA-VEPWQJJGSA-N
• XLogP: 1.28
• TPSA: 142.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57010723) is (6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CS(=O)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3nnc(N(C)C)s3)CS[C@H]21.

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

The InChIKey is BUWJYUZUXBBQOA-VEPWQJJGSA-N. The full InChI is InChI=1S/C19H21N5O6S5/c1-23(2)17-21-22-18(34-17)33-8-10-7-32-16-19(30-3,15(28)24(16)13(10)14(26)27)20-11(25)9-35(29)12-5-4-6-31-12/h4-6,16H,7-9H2,1-3H3,(H,20,25)(H,26,27)/t16-,19-,35?/m0/s1.

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

(6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 575.74 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57010723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).