(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H20N10O7S3 — CID 54060397

About (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54060397) has the molecular formula C18H20N10O7S3 and a molecular weight of 584.62 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54060397
• Molecular Formula: C18H20N10O7S3
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.07
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]12)c1nsc(N)n1
• InChI: InChI=1S/C18H20N10O7S3/c1-6(2)35-23-9(12-21-17(19)38-24-12)13(31)20-10-14(32)28-11(16(33)34)7(4-36-15(10)28)5-37-18-22-25-26-27(18)3-8(29)30/h6,10,15H,3-5H2,1-2H3,(H,20,31)(H,29,30)(H,33,34)(H2,19,21,24)/t10?,15-/m0/s1
• InChIKey: LZHLPPKVGKYRJX-WRXSAAJRSA-N
• XLogP: -1.15
• TPSA: 241.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54060397) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]12)c1nsc(N)n1.

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

The InChIKey is LZHLPPKVGKYRJX-WRXSAAJRSA-N. The full InChI is InChI=1S/C18H20N10O7S3/c1-6(2)35-23-9(12-21-17(19)38-24-12)13(31)20-10-14(32)28-11(16(33)34)7(4-36-15(10)28)5-37-18-22-25-26-27(18)3-8(29)30/h6,10,15H,3-5H2,1-2H3,(H,20,31)(H,29,30)(H,33,34)(H2,19,21,24)/t10?,15-/m0/s1.

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

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 584.62 g/mol, XLogP of -1.15, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54060397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).