(6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H19Cl2N5O5S3 — CID 88789980

IUPAC(6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)N(C1C(=O)N2CC(C(=O)O)(C(S)C3(C)N=CSN3)CS[C@H]12)n1cc(Cl)c(=O)c(Cl)c1
InChIInChI=1S/C18H19Cl2N5O5S3/c1-8(26)25(23-3-9(19)12(27)10(20)4-23)11-13(28)24-5-18(16(29)30,6-32-14(11)24)15(31)17(2)21-7-33-22-17/h3-4,7,11,14-15,22,31H,5-6H2,1-2H3,(H,29,30)/t11?,14-,15?,17?,18?/m1/s1
InChIKeyAGLWGUUYXRDBIV-PIWJZBQESA-N
MW552.49 g/mol
LogP1.29
Rot. Bonds5

About (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88789980) has the molecular formula C18H19Cl2N5O5S3 and a molecular weight of 552.49 g/mol. Its IUPAC name is (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88789980
Molecular FormulaC18H19Cl2N5O5S3
Molecular Weight552.49 g/mol
Exact Mass550.99
IUPAC Name(6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)N(C1C(=O)N2CC(C(=O)O)(C(S)C3(C)N=CSN3)CS[C@H]12)n1cc(Cl)c(=O)c(Cl)c1
InChIInChI=1S/C18H19Cl2N5O5S3/c1-8(26)25(23-3-9(19)12(27)10(20)4-23)11-13(28)24-5-18(16(29)30,6-32-14(11)24)15(31)17(2)21-7-33-22-17/h3-4,7,11,14-15,22,31H,5-6H2,1-2H3,(H,29,30)/t11?,14-,15?,17?,18?/m1/s1
InChIKeyAGLWGUUYXRDBIV-PIWJZBQESA-N
XLogP1.29
TPSA124.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.49
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88789980) is (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)N(C1C(=O)N2CC(C(=O)O)(C(S)C3(C)N=CSN3)CS[C@H]12)n1cc(Cl)c(=O)c(Cl)c1.
What is the InChIKey of (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is AGLWGUUYXRDBIV-PIWJZBQESA-N. The full InChI is InChI=1S/C18H19Cl2N5O5S3/c1-8(26)25(23-3-9(19)12(27)10(20)4-23)11-13(28)24-5-18(16(29)30,6-32-14(11)24)15(31)17(2)21-7-33-22-17/h3-4,7,11,14-15,22,31H,5-6H2,1-2H3,(H,29,30)/t11?,14-,15?,17?,18?/m1/s1.
What are the key properties of (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 552.49 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[acetyl-(3,5-dichloro-4-oxo-1-pyridinyl)amino]-3-[(3-methyl-2H-1,2,4-thiadiazol-3-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88789980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).