(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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

C27H24N6O11S4 — CID 139682338

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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 139682338) has the molecular formula C27H24N6O11S4 and a molecular weight of 736.79 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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: 139682338
• Molecular Formula: C27H24N6O11S4
• Molecular Weight: 736.79 g/mol
• Exact Mass: 736.04
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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: CC(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/C27H24N6O11S4/c1-27(2,24(42)43)44-32-14(11-8-46-25(28)29-11)19(36)30-16-20(37)33-17(23(40)41)10(6-45-21(16)33)7-47-26-31-15(22(38)39)18(48-26)9-3-4-12(34)13(35)5-9/h3-5,8,16,21,34-35H,6-7H2,1-2H3,(H2,28,29)(H,30,36)(H,38,39)(H,40,41)(H,42,43)/t16-,21-/m1/s1
• InChIKey: ZTTCCRUTHAFYLT-IIBYNOLFSA-N
• XLogP: 2.07
• TPSA: 275.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.79
LogP ≤ 5	2.07
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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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 (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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 139682338) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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 (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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 (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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 CC(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 (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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 ZTTCCRUTHAFYLT-IIBYNOLFSA-N. The full InChI is InChI=1S/C27H24N6O11S4/c1-27(2,24(42)43)44-32-14(11-8-46-25(28)29-11)19(36)30-16-20(37)33-17(23(40)41)10(6-45-21(16)33)7-47-26-31-15(22(38)39)18(48-26)9-3-4-12(34)13(35)5-9/h3-5,8,16,21,34-35H,6-7H2,1-2H3,(H2,28,29)(H,30,36)(H,38,39)(H,40,41)(H,42,43)/t16-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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 736.79 g/mol, XLogP of 2.07, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)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 139682338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).