(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

C19H22ClN9O6S3 — CID 88659642

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 88659642) has the molecular formula C19H22ClN9O6S3 and a molecular weight of 604.10 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
• PubChem CID: 88659642
• Molecular Formula: C19H22ClN9O6S3
• Molecular Weight: 604.10 g/mol
• Exact Mass: 603.05
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
• SMILES: C=CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCCO)c3csc(N)n3)[C@@H]2SC1.Cl
• InChI: InChI=1S/C19H21N9O6S3.ClH/c1-2-3-27-19(23-25-26-27)37-7-9-6-35-16-12(15(31)28(16)13(9)17(32)33)22-14(30)11(24-34-5-4-29)10-8-36-18(20)21-10;/h2,8,12,16,29H,1,3-7H2,(H2,20,21)(H,22,30)(H,32,33);1H/t12?,16-;/m0./s1
• InChIKey: XCPJHDLPHFTHPK-LDYGMWQQSA-N
• XLogP: -0.44
• TPSA: 211.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.10
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	4
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (CID 88659642) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

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

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is C=CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCCO)c3csc(N)n3)[C@@H]2SC1.Cl.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?

The InChIKey is XCPJHDLPHFTHPK-LDYGMWQQSA-N. The full InChI is InChI=1S/C19H21N9O6S3.ClH/c1-2-3-27-19(23-25-26-27)37-7-9-6-35-16-12(15(31)28(16)13(9)17(32)33)22-14(30)11(24-34-5-4-29)10-8-36-18(20)21-10;/h2,8,12,16,29H,1,3-7H2,(H2,20,21)(H,22,30)(H,32,33);1H/t12?,16-;/m0./s1.

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 604.10 g/mol, XLogP of -0.44, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 88659642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).