(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H27ClN8O5S4 — CID 54515544

About (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54515544) has the molecular formula C23H27ClN8O5S4 and a molecular weight of 659.24 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54515544
• Molecular Formula: C23H27ClN8O5S4
• Molecular Weight: 659.24 g/mol
• Exact Mass: 658.07
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN(CCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nc(N)sc3Cl)[C@@H]2SC1)NC
• InChI: InChI=1S/C23H27ClN8O5S4/c1-3-31(26-2)6-7-38-9-11-8-27-5-4-12(11)40-13-10-39-21-16(20(34)32(21)17(13)22(35)36)28-19(33)15(30-37)14-18(24)41-23(25)29-14/h4-5,8,15-16,21,26H,3,6-7,9-10H2,1-2H3,(H2,25,29)(H,28,33)(H,35,36)/t15?,16-,21+/m1/s1
• InChIKey: YMEDZOUJMSJLRV-BRTDBVSSSA-N
• XLogP: 2.76
• TPSA: 183.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.24
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54515544) is (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN(CCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nc(N)sc3Cl)[C@@H]2SC1)NC.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YMEDZOUJMSJLRV-BRTDBVSSSA-N. The full InChI is InChI=1S/C23H27ClN8O5S4/c1-3-31(26-2)6-7-38-9-11-8-27-5-4-12(11)40-13-10-39-21-16(20(34)32(21)17(13)22(35)36)28-19(33)15(30-37)14-18(24)41-23(25)29-14/h4-5,8,15-16,21,26H,3,6-7,9-10H2,1-2H3,(H2,25,29)(H,28,33)(H,35,36)/t15?,16-,21+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 659.24 g/mol, XLogP of 2.76, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54515544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).