(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H20N6O11S4 — CID 88623295

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88623295) has the molecular formula C26H20N6O11S4 and a molecular weight of 720.74 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88623295
• Molecular Formula: C26H20N6O11S4
• Molecular Weight: 720.74 g/mol
• Exact Mass: 720.01
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=C(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C(=O)O)c(-c4ccc(O)c(O)c4)s3)CS[C@@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C26H20N6O11S4/c1-8(22(37)38)43-31-14(11-7-45-25(27)28-11)19(35)29-16-20(36)32-17(24(41)42)10(5-44-21(16)32)6-46-26-30-15(23(39)40)18(47-26)9-2-3-12(33)13(34)4-9/h2-4,7,16,21,33-34H,1,5-6H2,(H2,27,28)(H,29,35)(H,37,38)(H,39,40)(H,41,42)/t16-,21+/m1/s1
• InChIKey: NMVBDSKFCLKUBZ-IERDGZPVSA-N
• XLogP: 1.81
• TPSA: 275.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88623295) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=C(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C(=O)O)c(-c4ccc(O)c(O)c4)s3)CS[C@@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NMVBDSKFCLKUBZ-IERDGZPVSA-N. The full InChI is InChI=1S/C26H20N6O11S4/c1-8(22(37)38)43-31-14(11-7-45-25(27)28-11)19(35)29-16-20(36)32-17(24(41)42)10(5-44-21(16)32)6-46-26-30-15(23(39)40)18(47-26)9-2-3-12(33)13(34)4-9/h2-4,7,16,21,33-34H,1,5-6H2,(H2,27,28)(H,29,35)(H,37,38)(H,39,40)(H,41,42)/t16-,21+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 720.74 g/mol, XLogP of 1.81, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88623295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).