(6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H18Cl2N2O4S2 — CID 174402245

IUPAC(6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2CC(Sc3cc(Cl)ccc3Cl)(C(=O)O)CS[C@H]12
InChIInChI=1S/C21H18Cl2N2O4S2/c22-13-6-7-14(23)15(9-13)31-21(20(28)29)10-25-18(27)17(19(25)30-11-21)24-16(26)8-12-4-2-1-3-5-12/h1-7,9,17,19H,8,10-11H2,(H,24,26)(H,28,29)/t17?,19-,21?/m1/s1
InChIKeyACMFUMMHICCARA-MOMVYJMYSA-N
MW497.43 g/mol
LogP3.55
Rot. Bonds6

About (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 174402245) has the molecular formula C21H18Cl2N2O4S2 and a molecular weight of 497.43 g/mol. Its IUPAC name is (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID174402245
Molecular FormulaC21H18Cl2N2O4S2
Molecular Weight497.43 g/mol
Exact Mass496.01
IUPAC Name(6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2CC(Sc3cc(Cl)ccc3Cl)(C(=O)O)CS[C@H]12
InChIInChI=1S/C21H18Cl2N2O4S2/c22-13-6-7-14(23)15(9-13)31-21(20(28)29)10-25-18(27)17(19(25)30-11-21)24-16(26)8-12-4-2-1-3-5-12/h1-7,9,17,19H,8,10-11H2,(H,24,26)(H,28,29)/t17?,19-,21?/m1/s1
InChIKeyACMFUMMHICCARA-MOMVYJMYSA-N
XLogP3.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 174366392
(6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67658324
(6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67714497
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 122454706
benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 174366087
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67894782
(6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67657576
(6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67677656
(6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67715172
(6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67658314
benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70524239
methylsulfanylmethyl (6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70361136

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 174402245) is (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccccc1)NC1C(=O)N2CC(Sc3cc(Cl)ccc3Cl)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is ACMFUMMHICCARA-MOMVYJMYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S2/c22-13-6-7-14(23)15(9-13)31-21(20(28)29)10-25-18(27)17(19(25)30-11-21)24-16(26)8-12-4-2-1-3-5-12/h1-7,9,17,19H,8,10-11H2,(H,24,26)(H,28,29)/t17?,19-,21?/m1/s1.
What are the key properties of (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 497.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 174402245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).