(6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H19N9O7S3 — CID 57156156

About (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57156156) has the molecular formula C25H19N9O7S3 and a molecular weight of 653.68 g/mol. Its IUPAC name is (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57156156
• Molecular Formula: C25H19N9O7S3
• Molecular Weight: 653.68 g/mol
• Exact Mass: 653.06
• IUPAC Name: (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1C(=S)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)c3c[nH]c4scnc4c3=O)c3ccc(O)cc3)[C@@H]2SC1
• InChI: InChI=1S/C25H19N9O7S3/c1-33-19(30-31-32-33)18(42)12-7-43-24-15(23(39)34(24)16(12)25(40)41)29-21(38)13(9-2-4-10(35)5-3-9)28-20(37)11-6-26-22-14(17(11)36)27-8-44-22/h2-6,8,13,15,24,35H,7H2,1H3,(H,26,36)(H,28,37)(H,29,38)(H,40,41)/t13?,15?,24-/m0/s1
• InChIKey: XFHSOIIQUMCMLA-XHWGRUTASA-N
• XLogP: -0.16
• TPSA: 225.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57156156) is (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1C(=S)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)c3c[nH]c4scnc4c3=O)c3ccc(O)cc3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XFHSOIIQUMCMLA-XHWGRUTASA-N. The full InChI is InChI=1S/C25H19N9O7S3/c1-33-19(30-31-32-33)18(42)12-7-43-24-15(23(39)34(24)16(12)25(40)41)29-21(38)13(9-2-4-10(35)5-3-9)28-20(37)11-6-26-22-14(17(11)36)27-8-44-22/h2-6,8,13,15,24,35H,7H2,1H3,(H,26,36)(H,28,37)(H,29,38)(H,40,41)/t13?,15?,24-/m0/s1.

What are the key properties of (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 653.68 g/mol, XLogP of -0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57156156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).