(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C20H22ClN7O5S4 — CID 173203718

About (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173203718) has the molecular formula C20H22ClN7O5S4 and a molecular weight of 604.16 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173203718
• Molecular Formula: C20H22ClN7O5S4
• Molecular Weight: 604.16 g/mol
• Exact Mass: 603.03
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NCCSCc1ncccc1SC1(C(=O)O)CS[C@@H]2[C@H](NC(=O)C(=NO)c3nc(N)sc3Cl)C(=O)N2C1
• InChI: InChI=1S/C20H22ClN7O5S4/c21-14-11(26-19(23)36-14)12(27-33)15(29)25-13-16(30)28-7-20(18(31)32,8-35-17(13)28)37-10-2-1-4-24-9(10)6-34-5-3-22/h1-2,4,13,17,33H,3,5-8,22H2,(H2,23,26)(H,25,29)(H,31,32)/t13-,17-,20?/m1/s1
• InChIKey: ULPQGOCWCYQJIP-YOMGNNPMSA-N
• XLogP: 1.16
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.16
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173203718) is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NCCSCc1ncccc1SC1(C(=O)O)CS[C@@H]2[C@H](NC(=O)C(=NO)c3nc(N)sc3Cl)C(=O)N2C1.

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

The InChIKey is ULPQGOCWCYQJIP-YOMGNNPMSA-N. The full InChI is InChI=1S/C20H22ClN7O5S4/c21-14-11(26-19(23)36-14)12(27-33)15(29)25-13-16(30)28-7-20(18(31)32,8-35-17(13)28)37-10-2-1-4-24-9(10)6-34-5-3-22/h1-2,4,13,17,33H,3,5-8,22H2,(H2,23,26)(H,25,29)(H,31,32)/t13-,17-,20?/m1/s1.

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

(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 604.16 g/mol, XLogP of 1.16, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173203718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).