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

C17H15ClN8O6S4 — CID 135487831

About 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-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-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135487831) has the molecular formula C17H15ClN8O6S4 and a molecular weight of 591.08 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-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-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135487831
• Molecular Formula: C17H15ClN8O6S4
• Molecular Weight: 591.08 g/mol
• Exact Mass: 589.97
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1cc(=O)[nH]c(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3SC2)n1
• InChI: InChI=1S/C17H15ClN8O6S4/c18-11-7(24-16(20)36-11)8(25-32)12(28)23-9-13(29)26-10(15(30)31)4(2-33-14(9)26)34-3-35-17-21-5(19)1-6(27)22-17/h1,9,14,32H,2-3H2,(H2,20,24)(H,23,28)(H,30,31)(H3,19,21,22,27)/b25-8-
• InChIKey: CZYPLRKCZFXIAC-JAHAZDFLSA-N
• XLogP: 0.40
• TPSA: 229.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.08
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-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-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135487831) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-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-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-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-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1cc(=O)[nH]c(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3SC2)n1.

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

The InChIKey is CZYPLRKCZFXIAC-JAHAZDFLSA-N. The full InChI is InChI=1S/C17H15ClN8O6S4/c18-11-7(24-16(20)36-11)8(25-32)12(28)23-9-13(29)26-10(15(30)31)4(2-33-14(9)26)34-3-35-17-21-5(19)1-6(27)22-17/h1,9,14,32H,2-3H2,(H2,20,24)(H,23,28)(H,30,31)(H3,19,21,22,27)/b25-8-.

What are the key properties of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-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-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 591.08 g/mol, XLogP of 0.40, 8 rotatable bonds, 6 hydrogen bond donors, and 14 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-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135487831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).