(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H25ClFN9O5S4 — CID 172973555

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172973555) has the molecular formula C23H25ClFN9O5S4 and a molecular weight of 690.23 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172973555
• Molecular Formula: C23H25ClFN9O5S4
• Molecular Weight: 690.23 g/mol
• Exact Mass: 689.05
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(N)=NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCCF)c3nc(N)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C23H25ClFN9O5S4/c24-17-13(32-23(28)43-17)14(33-39-5-2-25)18(35)31-15-19(36)34-16(21(37)38)12(9-41-20(15)34)42-11-1-3-29-7-10(11)8-40-6-4-30-22(26)27/h1,3,7,15,20H,2,4-6,8-9H2,(H2,28,32)(H,31,35)(H,37,38)(H4,26,27,30)/b33-14-/t15-,20-/m1/s1
• InChIKey: ZHKAGLOTTSYHJE-JWFBVSHYSA-N
• XLogP: 1.46
• TPSA: 224.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.23
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172973555) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)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 (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(N)=NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCCF)c3nc(N)sc3Cl)[C@H]2SC1.

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

The InChIKey is ZHKAGLOTTSYHJE-JWFBVSHYSA-N. The full InChI is InChI=1S/C23H25ClFN9O5S4/c24-17-13(32-23(28)43-17)14(33-39-5-2-25)18(35)31-15-19(36)34-16(21(37)38)12(9-41-20(15)34)42-11-1-3-29-7-10(11)8-40-6-4-30-22(26)27/h1,3,7,15,20H,2,4-6,8-9H2,(H2,28,32)(H,31,35)(H,37,38)(H4,26,27,30)/b33-14-/t15-,20-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 690.23 g/mol, XLogP of 1.46, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172973555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).