(6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H23ClN6O8S3 — CID 54259650

About (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54259650) has the molecular formula C26H23ClN6O8S3 and a molecular weight of 679.16 g/mol. Its IUPAC name is (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54259650
• Molecular Formula: C26H23ClN6O8S3
• Molecular Weight: 679.16 g/mol
• Exact Mass: 678.04
• IUPAC Name: (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1[nH]cc(OCC(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@@H]23)c2ccc(O)cc2)c(=O)c1Cl
• InChI: InChI=1S/C26H23ClN6O8S3/c1-11-17(27)21(36)15(6-28-11)41-7-16(35)30-18(12-2-4-14(34)5-3-12)22(37)31-19-23(38)33-20(25(39)40)13(8-42-24(19)33)9-43-26-32-29-10-44-26/h2-6,10,18-19,24,34H,7-9H2,1H3,(H,28,36)(H,30,35)(H,31,37)(H,39,40)/t18?,19?,24-/m0/s1
• InChIKey: RCOXWEAXMIQDDR-MORLXBONSA-N
• XLogP: 1.66
• TPSA: 203.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.16
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54259650) is (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1[nH]cc(OCC(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@@H]23)c2ccc(O)cc2)c(=O)c1Cl.

What is the InChIKey of (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RCOXWEAXMIQDDR-MORLXBONSA-N. The full InChI is InChI=1S/C26H23ClN6O8S3/c1-11-17(27)21(36)15(6-28-11)41-7-16(35)30-18(12-2-4-14(34)5-3-12)22(37)31-19-23(38)33-20(25(39)40)13(8-42-24(19)33)9-43-26-32-29-10-44-26/h2-6,10,18-19,24,34H,7-9H2,1H3,(H,28,36)(H,30,35)(H,31,37)(H,39,40)/t18?,19?,24-/m0/s1.

What are the key properties of (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 679.16 g/mol, XLogP of 1.66, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[[2-[(5-chloro-6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54259650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).