(6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

C17H15N5O3S3 — CID 139718671

IUPAC(6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
SMILESNC(=O)C[n+]1ccc(-c2csc(C3=C(C(=O)[S-])N4C(=O)[C@@H](N)[C@H]4SC3)n2)cc1
InChIInChI=1S/C17H15N5O3S3/c18-11(23)5-21-3-1-8(2-4-21)10-7-27-14(20-10)9-6-28-16-12(19)15(24)22(16)13(9)17(25)26/h1-4,7,12,16H,5-6,19H2,(H2-,18,23,25,26)/t12-,16-/m1/s1
InChIKeyMIWQBXSBBXMUDH-MLGOLLRUSA-N
MW433.54 g/mol
LogP-0.39
Rot. Bonds5

About (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

(6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139718671) has the molecular formula C17H15N5O3S3 and a molecular weight of 433.54 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
PubChem CID139718671
Molecular FormulaC17H15N5O3S3
Molecular Weight433.54 g/mol
Exact Mass433.03
IUPAC Name(6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
SMILESNC(=O)C[n+]1ccc(-c2csc(C3=C(C(=O)[S-])N4C(=O)[C@@H](N)[C@H]4SC3)n2)cc1
InChIInChI=1S/C17H15N5O3S3/c18-11(23)5-21-3-1-8(2-4-21)10-7-27-14(20-10)9-6-28-16-12(19)15(24)22(16)13(9)17(25)26/h1-4,7,12,16H,5-6,19H2,(H2-,18,23,25,26)/t12-,16-/m1/s1
InChIKeyMIWQBXSBBXMUDH-MLGOLLRUSA-N
XLogP-0.39
TPSA123.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate with MolForge

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Launch Full Analysis

Related Compounds

7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 20798899
7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20798898
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139718653
(6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
CID 170847544
disodium bis((6R,7R)-3-[4-(carboxymethyl)-1,3-thiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate)
CID 131722188
(6S,7R)-7-amino-8-oxo-3-thiophen-3-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57239500
(6S,7R)-7-amino-8-oxo-3-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56978089
(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 68864745
(6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 166639117
7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14138076
(6S,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70426615
benzhydryl (6R,7R)-7-amino-3-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10929575

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
The IUPAC name of (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139718671) is (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.
What is the SMILES notation for (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
The canonical SMILES for (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is NC(=O)C[n+]1ccc(-c2csc(C3=C(C(=O)[S-])N4C(=O)[C@@H](N)[C@H]4SC3)n2)cc1.
What is the InChIKey of (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
The InChIKey is MIWQBXSBBXMUDH-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H15N5O3S3/c18-11(23)5-21-3-1-8(2-4-21)10-7-27-14(20-10)9-6-28-16-12(19)15(24)22(16)13(9)17(25)26/h1-4,7,12,16H,5-6,19H2,(H2-,18,23,25,26)/t12-,16-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
(6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 433.54 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139718671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).