(6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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

C17H18N8O5S4 — CID 139691324

IUPAC(6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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
SMILESNc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(SCC(N)c4csc(N)n4)CS[C@H]23)cs1
InChIInChI=1S/C17H18N8O5S4/c18-5(6-2-33-16(19)21-6)1-31-8-4-32-14-10(13(27)25(14)11(8)15(28)29)23-12(26)9(24-30)7-3-34-17(20)22-7/h2-3,5,10,14,30H,1,4,18H2,(H2,19,21)(H2,20,22)(H,23,26)(H,28,29)/b24-9-/t5?,10-,14-/m1/s1
InChIKeyUHCHQEZGQWZWIU-WAQGFPAYSA-N
MW542.65 g/mol
LogP0.07
Rot. Bonds8

About (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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

(6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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 (PubChem CID 139691324) has the molecular formula C17H18N8O5S4 and a molecular weight of 542.65 g/mol. Its IUPAC name is (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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.

Molecular Properties

Compound Name(6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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
PubChem CID139691324
Molecular FormulaC17H18N8O5S4
Molecular Weight542.65 g/mol
Exact Mass542.03
IUPAC Name(6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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
SMILESNc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(SCC(N)c4csc(N)n4)CS[C@H]23)cs1
InChIInChI=1S/C17H18N8O5S4/c18-5(6-2-33-16(19)21-6)1-31-8-4-32-14-10(13(27)25(14)11(8)15(28)29)23-12(26)9(24-30)7-3-34-17(20)22-7/h2-3,5,10,14,30H,1,4,18H2,(H2,19,21)(H2,20,22)(H,23,26)(H,28,29)/b24-9-/t5?,10-,14-/m1/s1
InChIKeyUHCHQEZGQWZWIU-WAQGFPAYSA-N
XLogP0.07
TPSA223.14 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14394608
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88607984
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 20843438
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90783868
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72739762
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(2-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172952999
(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,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)-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-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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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?
The IUPAC name of (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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 139691324) is (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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.
What is the SMILES notation for (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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?
The canonical SMILES for (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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 is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(SCC(N)c4csc(N)n4)CS[C@H]23)cs1.
What is the InChIKey of (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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?
The InChIKey is UHCHQEZGQWZWIU-WAQGFPAYSA-N. The full InChI is InChI=1S/C17H18N8O5S4/c18-5(6-2-33-16(19)21-6)1-31-8-4-32-14-10(13(27)25(14)11(8)15(28)29)23-12(26)9(24-30)7-3-34-17(20)22-7/h2-3,5,10,14,30H,1,4,18H2,(H2,19,21)(H2,20,22)(H,23,26)(H,28,29)/b24-9-/t5?,10-,14-/m1/s1.
What are the key properties of (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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?
(6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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 has a molecular weight of 542.65 g/mol, XLogP of 0.07, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[2-amino-2-(2-amino-1,3-thiazol-4-yl)ethyl]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 is sourced from PubChem (CID 139691324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).