disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

C36H32Cl2N16Na2O12S6 — CID 157163119

About disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 157163119) has the molecular formula C36H32Cl2N16Na2O12S6 and a molecular weight of 1190.04 g/mol. Its IUPAC name is disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

• Compound Name: disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• PubChem CID: 157163119
• Molecular Formula: C36H32Cl2N16Na2O12S6
• Molecular Weight: 1190.04 g/mol
• Exact Mass: 1187.99
• IUPAC Name: disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• SMILES: COC(=O)Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=CCl)c3csc(N)n3)[C@H]2SC1.COC(=O)Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=CCl)c3csc(N)n3)[C@H]2SC1.[Na+].[Na+]
• InChI: InChI=1S/2C18H17ClN8O6S3.2Na/c2*1-33-10(28)3-26-18(23-24-25-26)36-5-7-4-34-15-11(14(30)27(15)12(7)16(31)32)22-13(29)8(2-19)9-6-35-17(20)21-9;;/h2*2,6,11,15H,3-5H2,1H3,(H2,20,21)(H,22,29)(H,31,32);;/q;;2*+1/p-2/t2*11?,15-;;/m11../s1
• InChIKey: HAHSLNCCHJSMMN-JLDFCSMHSA-L
• XLogP: -8.67
• TPSA: 396.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1190.04
LogP ≤ 5	-8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The IUPAC name of disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 157163119) is disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

What is the SMILES notation for disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The canonical SMILES for disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is COC(=O)Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=CCl)c3csc(N)n3)[C@H]2SC1.COC(=O)Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=CCl)c3csc(N)n3)[C@H]2SC1.[Na+].[Na+].

What is the InChIKey of disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The InChIKey is HAHSLNCCHJSMMN-JLDFCSMHSA-L. The full InChI is InChI=1S/2C18H17ClN8O6S3.2Na/c2*1-33-10(28)3-26-18(23-24-25-26)36-5-7-4-34-15-11(14(30)27(15)12(7)16(31)32)22-13(29)8(2-19)9-6-35-17(20)21-9;;/h2*2,6,11,15H,3-5H2,1H3,(H2,20,21)(H,22,29)(H,31,32);;/q;;2*+1/p-2/t2*11?,15-;;/m11../s1.

What are the key properties of disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 1190.04 g/mol, XLogP of -8.67, 18 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 157163119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).