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

C21H23ClN8O5S3 — CID 139923606

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]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-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139923606) has the molecular formula C21H23ClN8O5S3 and a molecular weight of 599.12 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-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]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-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139923606
• Molecular Formula: C21H23ClN8O5S3
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN(CCSC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1)Cc1cn[nH]c1
• InChI: InChI=1S/C21H23ClN8O5S3/c1-29(8-10-6-24-25-7-10)3-5-36-4-2-11-9-37-19-14(18(32)30(19)15(11)20(33)34)26-17(31)13(28-35)12-16(22)38-21(23)27-12/h2,4,6-7,14,19,35H,3,5,8-9H2,1H3,(H2,23,27)(H,24,25)(H,26,31)(H,33,34)/b4-2?,28-13-/t14-,19-/m1/s1
• InChIKey: BONNNHKYJWSUAO-RKSXQCRASA-N
• XLogP: 1.40
• TPSA: 190.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]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-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139923606) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]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-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]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-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN(CCSC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1)Cc1cn[nH]c1.

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

The InChIKey is BONNNHKYJWSUAO-RKSXQCRASA-N. The full InChI is InChI=1S/C21H23ClN8O5S3/c1-29(8-10-6-24-25-7-10)3-5-36-4-2-11-9-37-19-14(18(32)30(19)15(11)20(33)34)26-17(31)13(28-35)12-16(22)38-21(23)27-12/h2,4,6-7,14,19,35H,3,5,8-9H2,1H3,(H2,23,27)(H,24,25)(H,26,31)(H,33,34)/b4-2?,28-13-/t14-,19-/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-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]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-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 599.12 g/mol, XLogP of 1.40, 11 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-[2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139923606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).