(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H16ClN7O6S4 — CID 139923677

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139923677) has the molecular formula C19H16ClN7O6S4 and a molecular weight of 602.10 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139923677
• Molecular Formula: C19H16ClN7O6S4
• Molecular Weight: 602.10 g/mol
• Exact Mass: 600.97
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)Cc1csc(SC=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4nc(N)sc4Cl)[C@H]3SC2)n1
• InChI: InChI=1S/C19H16ClN7O6S4/c20-13-9(25-18(22)37-13)10(26-33)14(29)24-11-15(30)27-12(17(31)32)6(4-35-16(11)27)1-2-34-19-23-7(5-36-19)3-8(21)28/h1-2,5,11,16,33H,3-4H2,(H2,21,28)(H2,22,25)(H,24,29)(H,31,32)/b2-1?,26-10-/t11-,16-/m1/s1
• InChIKey: XUBNVTQKJCQNKX-UBIPOLNWSA-N
• XLogP: 1.09
• TPSA: 214.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.10
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139923677) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)Cc1csc(SC=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4nc(N)sc4Cl)[C@H]3SC2)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XUBNVTQKJCQNKX-UBIPOLNWSA-N. The full InChI is InChI=1S/C19H16ClN7O6S4/c20-13-9(25-18(22)37-13)10(26-33)14(29)24-11-15(30)27-12(17(31)32)6(4-35-16(11)27)1-2-34-19-23-7(5-36-19)3-8(21)28/h1-2,5,11,16,33H,3-4H2,(H2,21,28)(H2,22,25)(H,24,29)(H,31,32)/b2-1?,26-10-/t11-,16-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 602.10 g/mol, XLogP of 1.09, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139923677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).