(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N9O6S3 — CID 88729666

About (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88729666) has the molecular formula C20H21N9O6S3 and a molecular weight of 579.65 g/mol. Its IUPAC name is (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88729666
• Molecular Formula: C20H21N9O6S3
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.08
• IUPAC Name: (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C#CCN1C=NN(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCC)c4csc(NC=O)n4)[C@@H]3SC2)N1
• InChI: InChI=1S/C20H21N9O6S3/c1-3-5-27-9-22-29(26-27)38-7-11-6-36-18-14(17(32)28(18)15(11)19(33)34)24-16(31)13(25-35-4-2)12-8-37-20(23-12)21-10-30/h1,8-10,14,18,26H,4-7H2,2H3,(H,24,31)(H,33,34)(H,21,23,30)/t14?,18-/m0/s1
• InChIKey: LDGABTYJOOSPLV-IBYPIGCZSA-N
• XLogP: -0.55
• TPSA: 181.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88729666) is (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CCN1C=NN(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCC)c4csc(NC=O)n4)[C@@H]3SC2)N1.

What is the InChIKey of (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LDGABTYJOOSPLV-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H21N9O6S3/c1-3-5-27-9-22-29(26-27)38-7-11-6-36-18-14(17(32)28(18)15(11)19(33)34)24-16(31)13(25-35-4-2)12-8-37-20(23-12)21-10-30/h1,8-10,14,18,26H,4-7H2,2H3,(H,24,31)(H,33,34)(H,21,23,30)/t14?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 579.65 g/mol, XLogP of -0.55, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88729666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).