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

C24H19N7O10S4 — CID 57076457

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-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-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57076457) has the molecular formula C24H19N7O10S4 and a molecular weight of 693.72 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-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-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57076457
• Molecular Formula: C24H19N7O10S4
• Molecular Weight: 693.72 g/mol
• Exact Mass: 693.01
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NO[C@@H](C(=O)O)c2cccnc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4s[nH]c(=O)c4C(=O)O)CS[C@@H]23)cs1
• InChI: InChI=1S/C24H19N7O10S4/c25-24-27-10(7-44-24)12(29-41-15(22(39)40)8-2-1-3-26-4-8)17(33)28-13-18(34)31-14(21(37)38)9(5-42-19(13)31)6-43-23-11(20(35)36)16(32)30-45-23/h1-4,7,13,15,19H,5-6H2,(H2,25,27)(H,28,33)(H,30,32)(H,35,36)(H,37,38)(H,39,40)/t13-,15-,19+/m1/s1
• InChIKey: ZURSAQNARZBUPN-MUKKUYKPSA-N
• XLogP: 0.65
• TPSA: 267.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.72
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-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-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57076457) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-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-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-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-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NO[C@@H](C(=O)O)c2cccnc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4s[nH]c(=O)c4C(=O)O)CS[C@@H]23)cs1.

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

The InChIKey is ZURSAQNARZBUPN-MUKKUYKPSA-N. The full InChI is InChI=1S/C24H19N7O10S4/c25-24-27-10(7-44-24)12(29-41-15(22(39)40)8-2-1-3-26-4-8)17(33)28-13-18(34)31-14(21(37)38)9(5-42-19(13)31)6-43-23-11(20(35)36)16(32)30-45-23/h1-4,7,13,15,19H,5-6H2,(H2,25,27)(H,28,33)(H,30,32)(H,35,36)(H,37,38)(H,39,40)/t13-,15-,19+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-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-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 693.72 g/mol, XLogP of 0.65, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57076457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).