disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate)

C40H32N6Na2O10S6 — CID 131722188

About disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate)

disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate) (PubChem CID 131722188) has the molecular formula C40H32N6Na2O10S6 and a molecular weight of 995.11 g/mol. Its IUPAC name is disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate).

Molecular Properties

• Compound Name: disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate)
• PubChem CID: 131722188
• Molecular Formula: C40H32N6Na2O10S6
• Molecular Weight: 995.11 g/mol
• Exact Mass: 994.03
• IUPAC Name: disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate)
• SMILES: O=C(O)Cc1csc(C2=C(C(=O)[S-])N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)n1.O=C(O)Cc1csc(C2=C(C(=O)[S-])N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)n1.[Na+].[Na+]
• InChI: InChI=1S/2C20H17N3O5S3.2Na/c2*24-13(6-10-4-2-1-3-5-10)22-15-18(27)23-16(20(28)29)12(9-31-19(15)23)17-21-11(8-30-17)7-14(25)26;;/h2*1-5,8,15,19H,6-7,9H2,(H,22,24)(H,25,26)(H,28,29);;/q;;2*+1/p-2/t2*15-,19-;;/m11../s1
• InChIKey: IOEXNRQJGSJZRQ-FIOBMPCISA-L
• XLogP: -3.60
• TPSA: 233.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.11
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate)?

The IUPAC name of disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate) (CID 131722188) is disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate).

What is the SMILES notation for disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate)?

The canonical SMILES for disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate) is O=C(O)Cc1csc(C2=C(C(=O)[S-])N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)n1.O=C(O)Cc1csc(C2=C(C(=O)[S-])N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)n1.[Na+].[Na+].

What is the InChIKey of disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate)?

The InChIKey is IOEXNRQJGSJZRQ-FIOBMPCISA-L. The full InChI is InChI=1S/2C20H17N3O5S3.2Na/c2*24-13(6-10-4-2-1-3-5-10)22-15-18(27)23-16(20(28)29)12(9-31-19(15)23)17-21-11(8-30-17)7-14(25)26;;/h2*1-5,8,15,19H,6-7,9H2,(H,22,24)(H,25,26)(H,28,29);;/q;;2*+1/p-2/t2*15-,19-;;/m11../s1.

What are the key properties of disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate)?

disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate) has a molecular weight of 995.11 g/mol, XLogP of -3.60, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate) is sourced from PubChem (CID 131722188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).