(6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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

C17H18N6O6S2 — CID 139643812

IUPAC(6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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
SMILESNC(=O)CC/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1
InChIInChI=1S/C17H18N6O6S2/c18-9(24)4-2-1-3-7-5-30-15-11(14(26)23(15)12(7)16(27)28)21-13(25)10(22-29)8-6-31-17(19)20-8/h1,3,6,11,15,29H,2,4-5H2,(H2,18,24)(H2,19,20)(H,21,25)(H,27,28)/b3-1-,22-10?/t11-,15-/m1/s1
InChIKeyBYKSBYXWUPWVOQ-NGQFUDMNSA-N
MW466.50 g/mol
LogP-0.54
Rot. Bonds8

About (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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

(6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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 (PubChem CID 139643812) has the molecular formula C17H18N6O6S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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.

Molecular Properties

Compound Name(6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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
PubChem CID139643812
Molecular FormulaC17H18N6O6S2
Molecular Weight466.50 g/mol
Exact Mass466.07
IUPAC Name(6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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
SMILESNC(=O)CC/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1
InChIInChI=1S/C17H18N6O6S2/c18-9(24)4-2-1-3-7-5-30-15-11(14(26)23(15)12(7)16(27)28)21-13(25)10(22-29)8-6-31-17(19)20-8/h1,3,6,11,15,29H,2,4-5H2,(H2,18,24)(H2,19,20)(H,21,25)(H,27,28)/b3-1-,22-10?/t11-,15-/m1/s1
InChIKeyBYKSBYXWUPWVOQ-NGQFUDMNSA-N
XLogP-0.54
TPSA201.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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 with MolForge

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Related Compounds

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-4-carbamoyloxybut-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139643820
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-carbamoyloxyprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 136871975
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-carbamoyloxyprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 136871991
(6S,7R)-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-carboxylic acid
CID 87506936
(6R)-7-[[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-carboxylic acid
CID 131714458
(6S)-7-[[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-carboxylic acid;hydrochloride
CID 88603400
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139643795
potassium;(6R,7R)-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-carboxylic acid;hydron
CID 173073462
(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88523029
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(Z)-pent-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14052463
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139705419
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-3-pyridin-3-yloxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139650922

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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?
The IUPAC name of (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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 139643812) is (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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.
What is the SMILES notation for (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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?
The canonical SMILES for (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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 is NC(=O)CC/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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?
The InChIKey is BYKSBYXWUPWVOQ-NGQFUDMNSA-N. The full InChI is InChI=1S/C17H18N6O6S2/c18-9(24)4-2-1-3-7-5-30-15-11(14(26)23(15)12(7)16(27)28)21-13(25)10(22-29)8-6-31-17(19)20-8/h1,3,6,11,15,29H,2,4-5H2,(H2,18,24)(H2,19,20)(H,21,25)(H,27,28)/b3-1-,22-10?/t11-,15-/m1/s1.
What are the key properties of (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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?
(6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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 has a molecular weight of 466.50 g/mol, XLogP of -0.54, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[(Z)-5-amino-5-oxopent-1-enyl]-7-[[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 is sourced from PubChem (CID 139643812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).