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

C16H17ClN6O6S3 — CID 139702200

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

(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139702200) has the molecular formula C16H17ClN6O6S3 and a molecular weight of 521.00 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139702200
• Molecular Formula: C16H17ClN6O6S3
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.01
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(S/C=C\[C@@H](N)CO)CS[C@H]23)c(Cl)s1
• InChI: InChI=1S/C16H17ClN6O6S3/c17-11-7(21-16(19)32-11)8(22-29)12(25)20-9-13(26)23-10(15(27)28)6(4-31-14(9)23)30-2-1-5(18)3-24/h1-2,5,9,14,24,29H,3-4,18H2,(H2,19,21)(H,20,25)(H,27,28)/b2-1-,22-8-/t5-,9?,14-/m1/s1
• InChIKey: MPRATIGLNQIMKS-PFILKWCFSA-N
• XLogP: -0.18
• TPSA: 204.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
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)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139702200) is (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(S/C=C\[C@@H](N)CO)CS[C@H]23)c(Cl)s1.

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

The InChIKey is MPRATIGLNQIMKS-PFILKWCFSA-N. The full InChI is InChI=1S/C16H17ClN6O6S3/c17-11-7(21-16(19)32-11)8(22-29)12(25)20-9-13(26)23-10(15(27)28)6(4-31-14(9)23)30-2-1-5(18)3-24/h1-2,5,9,14,24,29H,3-4,18H2,(H2,19,21)(H,20,25)(H,27,28)/b2-1-,22-8-/t5-,9?,14-/m1/s1.

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

(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 521.00 g/mol, XLogP of -0.18, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139702200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).