sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H14ClN8NaO4S3 — CID 88691399

About sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88691399) has the molecular formula C16H14ClN8NaO4S3 and a molecular weight of 536.98 g/mol. Its IUPAC name is sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88691399
• Molecular Formula: C16H14ClN8NaO4S3
• Molecular Weight: 536.98 g/mol
• Exact Mass: 535.99
• IUPAC Name: sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=CCl)c3csc(N)n3)[C@@H]2SC1.[Na+]
• InChI: InChI=1S/C16H15ClN8O4S3.Na/c1-24-16(21-22-23-24)32-4-6-3-30-13-9(12(27)25(13)10(6)14(28)29)20-11(26)7(2-17)8-5-31-15(18)19-8;/h2,5,9,13H,3-4H2,1H3,(H2,18,19)(H,20,26)(H,28,29);/q;+1/p-1/t9?,13-;/m0./s1
• InChIKey: YZUBYIMBPCCMAN-LGYSWELRSA-M
• XLogP: -3.97
• TPSA: 172.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.98
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88691399) is sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=CCl)c3csc(N)n3)[C@@H]2SC1.[Na+].

What is the InChIKey of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YZUBYIMBPCCMAN-LGYSWELRSA-M. The full InChI is InChI=1S/C16H15ClN8O4S3.Na/c1-24-16(21-22-23-24)32-4-6-3-30-13-9(12(27)25(13)10(6)14(28)29)20-11(26)7(2-17)8-5-31-15(18)19-8;/h2,5,9,13H,3-4H2,1H3,(H2,18,19)(H,20,26)(H,28,29);/q;+1/p-1/t9?,13-;/m0./s1.

What are the key properties of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 536.98 g/mol, XLogP of -3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88691399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).