(6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H18Cl2N4O6S3 — CID 98281313

About (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 98281313) has the molecular formula C23H18Cl2N4O6S3 and a molecular weight of 613.53 g/mol. Its IUPAC name is (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 98281313
• Molecular Formula: C23H18Cl2N4O6S3
• Molecular Weight: 613.53 g/mol
• Exact Mass: 611.98
• IUPAC Name: (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5cccc(Cl)c5Cl)o4)[C@H]3SC2)s1
• InChI: InChI=1S/C23H18Cl2N4O6S3/c1-10-27-28-23(38-10)37-9-11-8-36-21-17(20(31)29(21)18(11)22(32)33)26-19(30)15-6-5-12(35-15)7-34-14-4-2-3-13(24)16(14)25/h2-6,17,21H,7-9H2,1H3,(H,26,30)(H,32,33)/t17-,21-/m1/s1
• InChIKey: IYFGZPILMGHKTH-DYESRHJHSA-N
• XLogP: 4.47
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 98281313) is (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5cccc(Cl)c5Cl)o4)[C@H]3SC2)s1.

What is the InChIKey of (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IYFGZPILMGHKTH-DYESRHJHSA-N. The full InChI is InChI=1S/C23H18Cl2N4O6S3/c1-10-27-28-23(38-10)37-9-11-8-36-21-17(20(31)29(21)18(11)22(32)33)26-19(30)15-6-5-12(35-15)7-34-14-4-2-3-13(24)16(14)25/h2-6,17,21H,7-9H2,1H3,(H,26,30)(H,32,33)/t17-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 613.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 98281313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).