(6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H21N7O8S3 — CID 88767813

About (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88767813) has the molecular formula C19H21N7O8S3 and a molecular weight of 571.62 g/mol. Its IUPAC name is (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-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: (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88767813
• Molecular Formula: C19H21N7O8S3
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.06
• IUPAC Name: (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=O)c1c(C(C)C(=S)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]32)o[nH]c1=O
• InChI: InChI=1S/C19H21N7O8S3/c1-7(11-9(15(30)32-3)12(27)22-34-11)13(35)20-19(33-4)16(31)26-10(14(28)29)8(5-36-17(19)26)6-37-18-21-23-24-25(18)2/h7,17H,5-6H2,1-4H3,(H,20,35)(H,22,27)(H,28,29)/t7?,17-,19-/m0/s1
• InChIKey: IMUQDKJTVBICDA-VYRVREHDSA-N
• XLogP: -0.31
• TPSA: 194.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-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 (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88767813) is (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-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 (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-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 (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=O)c1c(C(C)C(=S)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]32)o[nH]c1=O.

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

The InChIKey is IMUQDKJTVBICDA-VYRVREHDSA-N. The full InChI is InChI=1S/C19H21N7O8S3/c1-7(11-9(15(30)32-3)12(27)22-34-11)13(35)20-19(33-4)16(31)26-10(14(28)29)8(5-36-17(19)26)6-37-18-21-23-24-25(18)2/h7,17H,5-6H2,1-4H3,(H,20,35)(H,22,27)(H,28,29)/t7?,17-,19-/m0/s1.

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

(6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-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 571.62 g/mol, XLogP of -0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-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 88767813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).