sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H13N6NaO6S3 — CID 139701957

IUPACsodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(S/C=C\NC=O)CS[C@H]23)cs1.[Na+]
InChIInChI=1S/C15H14N6O6S3.Na/c16-15-18-6(3-30-15)8(20-27)11(23)19-9-12(24)21-10(14(25)26)7(4-29-13(9)21)28-2-1-17-5-22;/h1-3,5,9,13,27H,4H2,(H2,16,18)(H,17,22)(H,19,23)(H,25,26);/q;+1/p-1/b2-1-,20-8-;/t9?,13-;/m1./s1
InChIKeyBHTZOKILCWJXMX-RLKFMLTKSA-M
MW492.50 g/mol
LogP-4.78
Rot. Bonds8

About sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139701957) has the molecular formula C15H13N6NaO6S3 and a molecular weight of 492.50 g/mol. Its IUPAC name is sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID139701957
Molecular FormulaC15H13N6NaO6S3
Molecular Weight492.50 g/mol
Exact Mass492.00
IUPAC Namesodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(S/C=C\NC=O)CS[C@H]23)cs1.[Na+]
InChIInChI=1S/C15H14N6O6S3.Na/c16-15-18-6(3-30-15)8(20-27)11(23)19-9-12(24)21-10(14(25)26)7(4-29-13(9)21)28-2-1-17-5-22;/h1-3,5,9,13,27H,4H2,(H2,16,18)(H,17,22)(H,19,23)(H,25,26);/q;+1/p-1/b2-1-,20-8-;/t9?,13-;/m1./s1
InChIKeyBHTZOKILCWJXMX-RLKFMLTKSA-M
XLogP-4.78
TPSA190.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 5-4.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-4-carboxybut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139702177
sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139702149
(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-[(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
potassium;7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane
CID 172956086
sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139702143
sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139655265
(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
(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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139701989
sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(1,3-thiazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139920903
(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

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139701957) is sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(S/C=C\NC=O)CS[C@H]23)cs1.[Na+].
What is the InChIKey of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BHTZOKILCWJXMX-RLKFMLTKSA-M. The full InChI is InChI=1S/C15H14N6O6S3.Na/c16-15-18-6(3-30-15)8(20-27)11(23)19-9-12(24)21-10(14(25)26)7(4-29-13(9)21)28-2-1-17-5-22;/h1-3,5,9,13,27H,4H2,(H2,16,18)(H,17,22)(H,19,23)(H,25,26);/q;+1/p-1/b2-1-,20-8-;/t9?,13-;/m1./s1.
What are the key properties of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 492.50 g/mol, XLogP of -4.78, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-formamidoethenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139701957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).