(7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N6O6S3 — CID 54377047

About (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54377047) has the molecular formula C20H20N6O6S3 and a molecular weight of 536.62 g/mol. Its IUPAC name is (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54377047
• Molecular Formula: C20H20N6O6S3
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.06
• IUPAC Name: (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=S)OC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1ccccc1
• InChI: InChI=1S/C20H20N6O6S3/c1-25-19(22-23-24-25)35-9-11-8-34-17-12(16(28)26(17)13(11)18(29)30)21-15(27)14(32-20(33)31-2)10-6-4-3-5-7-10/h3-7,12,14,17H,8-9H2,1-2H3,(H,21,27)(H,29,30)/t12-,14?,17?/m0/s1
• InChIKey: UXGGECHECNNWAN-MKQDKFQKSA-N
• XLogP: 0.73
• TPSA: 148.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54377047) is (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=S)OC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1ccccc1.

What is the InChIKey of (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UXGGECHECNNWAN-MKQDKFQKSA-N. The full InChI is InChI=1S/C20H20N6O6S3/c1-25-19(22-23-24-25)35-9-11-8-34-17-12(16(28)26(17)13(11)18(29)30)21-15(27)14(32-20(33)31-2)10-6-4-3-5-7-10/h3-7,12,14,17H,8-9H2,1-2H3,(H,21,27)(H,29,30)/t12-,14?,17?/m0/s1.

What are the key properties of (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.62 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54377047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).