(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H20N6O5S2 — CID 13137795

IUPAC(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC3C=CCCC3)c3nsc(N)n3)[C@H]2SC1
InChIInChI=1S/C18H20N6O5S2/c1-8-7-30-16-11(15(26)24(16)12(8)17(27)28)20-14(25)10(13-21-18(19)31-23-13)22-29-9-5-3-2-4-6-9/h3,5,9,11,16H,2,4,6-7H2,1H3,(H,20,25)(H,27,28)(H2,19,21,23)/b22-10-/t9?,11?,16-/m1/s1
InChIKeyDVGARFPPQDIWRM-GDYVNVLASA-N
MW464.53 g/mol
LogP0.71
Rot. Bonds6

About (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13137795) has the molecular formula C18H20N6O5S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID13137795
Molecular FormulaC18H20N6O5S2
Molecular Weight464.53 g/mol
Exact Mass464.09
IUPAC Name(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC3C=CCCC3)c3nsc(N)n3)[C@H]2SC1
InChIInChI=1S/C18H20N6O5S2/c1-8-7-30-16-11(15(26)24(16)12(8)17(27)28)20-14(25)10(13-21-18(19)31-23-13)22-29-9-5-3-2-4-6-9/h3,5,9,11,16H,2,4,6-7H2,1H3,(H,20,25)(H,27,28)(H2,19,21,23)/b22-10-/t9?,11?,16-/m1/s1
InChIKeyDVGARFPPQDIWRM-GDYVNVLASA-N
XLogP0.71
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54049634
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13137718
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154417807
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclobutyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139661852
(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88528618
(6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15575379
1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-2-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
CID 88719785
(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131718134
7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13137609
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13137610
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54077623
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702227

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13137795) is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC3C=CCCC3)c3nsc(N)n3)[C@H]2SC1.
What is the InChIKey of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DVGARFPPQDIWRM-GDYVNVLASA-N. The full InChI is InChI=1S/C18H20N6O5S2/c1-8-7-30-16-11(15(26)24(16)12(8)17(27)28)20-14(25)10(13-21-18(19)31-23-13)22-29-9-5-3-2-4-6-9/h3,5,9,11,16H,2,4,6-7H2,1H3,(H,20,25)(H,27,28)(H2,19,21,23)/b22-10-/t9?,11?,16-/m1/s1.
What are the key properties of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13137795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).