(6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H28ClN7O8S3 — CID 56639347

About (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56639347) has the molecular formula C30H28ClN7O8S3 and a molecular weight of 746.25 g/mol. Its IUPAC name is (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56639347
• Molecular Formula: C30H28ClN7O8S3
• Molecular Weight: 746.25 g/mol
• Exact Mass: 745.09
• IUPAC Name: (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@]2(NO)C(=O)N3C(C(=O)O)=C(CSc4nc5cc(Cl)ccc5s4)CS[C@H]32)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C30H28ClN7O8S3/c1-2-36-10-11-37(24(41)23(36)40)28(45)33-20(15-6-4-3-5-7-15)22(39)34-30(35-46)26(44)38-21(25(42)43)16(13-47-27(30)38)14-48-29-32-18-12-17(31)8-9-19(18)49-29/h3-9,12,20,27,35,46H,2,10-11,13-14H2,1H3,(H,33,45)(H,34,39)(H,42,43)/t20?,27-,30-/m0/s1
• InChIKey: UMTSSGTZPJDCDF-RKVYYTSNSA-N
• XLogP: 2.23
• TPSA: 201.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.25
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56639347) is (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@]2(NO)C(=O)N3C(C(=O)O)=C(CSc4nc5cc(Cl)ccc5s4)CS[C@H]32)c2ccccc2)C(=O)C1=O.

What is the InChIKey of (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UMTSSGTZPJDCDF-RKVYYTSNSA-N. The full InChI is InChI=1S/C30H28ClN7O8S3/c1-2-36-10-11-37(24(41)23(36)40)28(45)33-20(15-6-4-3-5-7-15)22(39)34-30(35-46)26(44)38-21(25(42)43)16(13-47-27(30)38)14-48-29-32-18-12-17(31)8-9-19(18)49-29/h3-9,12,20,27,35,46H,2,10-11,13-14H2,1H3,(H,33,45)(H,34,39)(H,42,43)/t20?,27-,30-/m0/s1.

What are the key properties of (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 746.25 g/mol, XLogP of 2.23, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56639347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).