(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H27N9O7S3 — CID 88502910

About (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88502910) has the molecular formula C22H27N9O7S3 and a molecular weight of 625.72 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88502910
• Molecular Formula: C22H27N9O7S3
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.12
• IUPAC Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OCCC(=O)O)c4csc(N)n4)[C@@H]3SC2)=NC(N)=CC1N
• InChI: InChI=1S/C22H27N9O7S3/c1-2-30-12(24)5-11(23)27-22(30)41-7-9-6-39-19-15(18(35)31(19)16(9)20(36)37)28-17(34)14(10-8-40-21(25)26-10)29-38-4-3-13(32)33/h5,8,12,15,19H,2-4,6-7,23-24H2,1H3,(H2,25,26)(H,28,34)(H,32,33)(H,36,37)/b29-14-/t12?,15?,19-/m0/s1
• InChIKey: JESQMWIIKNXZHQ-DNGNADAHSA-N
• XLogP: -0.83
• TPSA: 252.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88502910) is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OCCC(=O)O)c4csc(N)n4)[C@@H]3SC2)=NC(N)=CC1N.

What is the InChIKey of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JESQMWIIKNXZHQ-DNGNADAHSA-N. The full InChI is InChI=1S/C22H27N9O7S3/c1-2-30-12(24)5-11(23)27-22(30)41-7-9-6-39-19-15(18(35)31(19)16(9)20(36)37)28-17(34)14(10-8-40-21(25)26-10)29-38-4-3-13(32)33/h5,8,12,15,19H,2-4,6-7,23-24H2,1H3,(H2,25,26)(H,28,34)(H,32,33)(H,36,37)/b29-14-/t12?,15?,19-/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 625.72 g/mol, XLogP of -0.83, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyethoxyimino)acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88502910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).