(6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

C28H28ClN6O4S3+ — CID 90960306

About (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

(6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (PubChem CID 90960306) has the molecular formula C28H28ClN6O4S3+ and a molecular weight of 644.22 g/mol. Its IUPAC name is (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.

Molecular Properties

• Compound Name: (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
• PubChem CID: 90960306
• Molecular Formula: C28H28ClN6O4S3+
• Molecular Weight: 644.22 g/mol
• Exact Mass: 643.10
• IUPAC Name: (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
• SMILES: NCCCNC(=O)c1cc[n+](CC=CC2=C(C(=O)Cl)N3C(=O)[C@@H](NC(=O)CSc4nc5ccccc5s4)[C@H]3SC2)cc1
• InChI: InChI=1S/C28H27ClN6O4S3/c29-24(37)23-18(5-3-12-34-13-8-17(9-14-34)25(38)31-11-4-10-30)15-40-27-22(26(39)35(23)27)33-21(36)16-41-28-32-19-6-1-2-7-20(19)42-28/h1-3,5-9,13-14,22,27H,4,10-12,15-16,30H2,(H-,31,33,36,38)/p+1/t22-,27-/m1/s1
• InChIKey: WOPJSXBGEVAVPN-AJTFRIOCSA-O
• XLogP: 2.43
• TPSA: 138.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.22
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?

The IUPAC name of (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (CID 90960306) is (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.

What is the SMILES notation for (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?

The canonical SMILES for (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is NCCCNC(=O)c1cc[n+](CC=CC2=C(C(=O)Cl)N3C(=O)[C@@H](NC(=O)CSc4nc5ccccc5s4)[C@H]3SC2)cc1.

What is the InChIKey of (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?

The InChIKey is WOPJSXBGEVAVPN-AJTFRIOCSA-O. The full InChI is InChI=1S/C28H27ClN6O4S3/c29-24(37)23-18(5-3-12-34-13-8-17(9-14-34)25(38)31-11-4-10-30)15-40-27-22(26(39)35(23)27)33-21(36)16-41-28-32-19-6-1-2-7-20(19)42-28/h1-3,5-9,13-14,22,27H,4,10-12,15-16,30H2,(H-,31,33,36,38)/p+1/t22-,27-/m1/s1.

What are the key properties of (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?

(6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride has a molecular weight of 644.22 g/mol, XLogP of 2.43, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[3-[4-(3-aminopropylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is sourced from PubChem (CID 90960306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).