(6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H14BrN7O5S3 — CID 139757630

IUPAC(6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[H]/N=C(N)/C=C/SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nc(N)sc3Br)[C@H]2SC1
InChIInChI=1S/C15H14BrN7O5S3/c16-10-6(21-15(19)31-10)7(22-28)11(24)20-8-12(25)23-9(14(26)27)4(3-30-13(8)23)29-2-1-5(17)18/h1-2,8,13,28H,3H2,(H3,17,18)(H2,19,21)(H,20,24)(H,26,27)/b2-1+,22-7-/t8?,13-/m1/s1
InChIKeyODRRSOVHUVFWRK-MJTCGJGGSA-N
MW548.43 g/mol
LogP0.55
Rot. Bonds7

About (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139757630) has the molecular formula C15H14BrN7O5S3 and a molecular weight of 548.43 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID139757630
Molecular FormulaC15H14BrN7O5S3
Molecular Weight548.43 g/mol
Exact Mass546.94
IUPAC Name(6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[H]/N=C(N)/C=C/SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nc(N)sc3Br)[C@H]2SC1
InChIInChI=1S/C15H14BrN7O5S3/c16-10-6(21-15(19)31-10)7(22-28)11(24)20-8-12(25)23-9(14(26)27)4(3-30-13(8)23)29-2-1-5(17)18/h1-2,8,13,28H,3H2,(H3,17,18)(H2,19,21)(H,20,24)(H,26,27)/b2-1+,22-7-/t8?,13-/m1/s1
InChIKeyODRRSOVHUVFWRK-MJTCGJGGSA-N
XLogP0.55
TPSA208.08 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139757523
(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3E)-3-hydroxyiminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139757633
(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3R)-3-amino-4-hydroxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139702200
(6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139701953
(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139757549
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139702013
(6R)-3-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139702037
(6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139757541
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 88605859
(6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139701966
(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-3-methylsulfonylprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139702050
(6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139702212

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139757630) is (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-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-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(N)/C=C/SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nc(N)sc3Br)[C@H]2SC1.
What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ODRRSOVHUVFWRK-MJTCGJGGSA-N. The full InChI is InChI=1S/C15H14BrN7O5S3/c16-10-6(21-15(19)31-10)7(22-28)11(24)20-8-12(25)23-9(14(26)27)4(3-30-13(8)23)29-2-1-5(17)18/h1-2,8,13,28H,3H2,(H3,17,18)(H2,19,21)(H,20,24)(H,26,27)/b2-1+,22-7-/t8?,13-/m1/s1.
What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.43 g/mol, XLogP of 0.55, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2Z)-2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139757630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).