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

C20H23ClN6O6S3 — CID 139923609

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139923609) has the molecular formula C20H23ClN6O6S3 and a molecular weight of 575.09 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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139923609
• Molecular Formula: C20H23ClN6O6S3
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.05
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=CS[C@H]4CCN(CCO)C4)CS[C@H]23)c(Cl)s1
• InChI: InChI=1S/C20H23ClN6O6S3/c21-15-11(24-20(22)36-15)12(25-33)16(29)23-13-17(30)27-14(19(31)32)9(8-35-18(13)27)2-6-34-10-1-3-26(7-10)4-5-28/h2,6,10,13,18,28,33H,1,3-5,7-8H2,(H2,22,24)(H,23,29)(H,31,32)/b6-2?,25-12-/t10-,13+,18+/m0/s1
• InChIKey: GLHUBRNYCWPMAK-BJHSBNQUSA-N
• XLogP: 0.61
• TPSA: 181.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139923609) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=CS[C@H]4CCN(CCO)C4)CS[C@H]23)c(Cl)s1.

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

The InChIKey is GLHUBRNYCWPMAK-BJHSBNQUSA-N. The full InChI is InChI=1S/C20H23ClN6O6S3/c21-15-11(24-20(22)36-15)12(25-33)16(29)23-13-17(30)27-14(19(31)32)9(8-35-18(13)27)2-6-34-10-1-3-26(7-10)4-5-28/h2,6,10,13,18,28,33H,1,3-5,7-8H2,(H2,22,24)(H,23,29)(H,31,32)/b6-2?,25-12-/t10-,13+,18+/m0/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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 575.09 g/mol, XLogP of 0.61, 9 rotatable bonds, 5 hydrogen bond donors, and 12 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-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139923609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).