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

C18H16ClN5O5S3 — CID 87565467

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

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87565467) has the molecular formula C18H16ClN5O5S3 and a molecular weight of 514.01 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 87565467
• Molecular Formula: C18H16ClN5O5S3
• Molecular Weight: 514.01 g/mol
• Exact Mass: 513.00
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ccc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3CC2)s1
• InChI: InChI=1S/C18H16ClN5O5S3/c1-6-2-5-9(30-6)31-8-4-3-7-10(16(26)24(7)13(8)17(27)28)21-15(25)12(23-29)11-14(19)32-18(20)22-11/h2,5,7,10,29H,3-4H2,1H3,(H2,20,22)(H,21,25)(H,27,28)/b23-12-
• InChIKey: XEEWITOWEOSIJZ-FMCGGJTJSA-N
• XLogP: 2.50
• TPSA: 158.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.01
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87565467) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3CC2)s1.

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

The InChIKey is XEEWITOWEOSIJZ-FMCGGJTJSA-N. The full InChI is InChI=1S/C18H16ClN5O5S3/c1-6-2-5-9(30-6)31-8-4-3-7-10(16(26)24(7)13(8)17(27)28)21-15(25)12(23-29)11-14(19)32-18(20)22-11/h2,5,7,10,29H,3-4H2,1H3,(H2,20,22)(H,21,25)(H,27,28)/b23-12-.

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

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 514.01 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87565467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).