2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide

C21H20N7O4S2+ — CID 88622174

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@@H]12)c1csc(N)n1
InChIInChI=1S/C21H19N7O4S2/c1-31-26-16(14-10-34-21(22)24-14)18(29)25-17-19(30)28-8-12(9-33-20(17)28)7-27-4-2-13(3-5-27)15-6-23-11-32-15/h2-6,8,10-11,17,20H,7,9H2,1H3,(H2-,22,24,25,29)/p+1/t17-,20+/m1/s1
InChIKeyKDKTUYCSPWUOAY-XLIONFOSSA-O
MW498.57 g/mol
LogP1.00
Rot. Bonds7

About 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide (PubChem CID 88622174) has the molecular formula C21H20N7O4S2+ and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
PubChem CID88622174
Molecular FormulaC21H20N7O4S2+
Molecular Weight498.57 g/mol
Exact Mass498.10
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@@H]12)c1csc(N)n1
InChIInChI=1S/C21H19N7O4S2/c1-31-26-16(14-10-34-21(22)24-14)18(29)25-17-19(30)28-8-12(9-33-20(17)28)7-27-4-2-13(3-5-27)15-6-23-11-32-15/h2-6,8,10-11,17,20H,7,9H2,1H3,(H2-,22,24,25,29)/p+1/t17-,20+/m1/s1
InChIKeyKDKTUYCSPWUOAY-XLIONFOSSA-O
XLogP1.00
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 131713028
2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 88601749
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-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-carboxylate
CID 88595170
3-methylbut-2-enyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 173423290
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
CID 54319917
(4-methoxyphenyl)methyl (6R,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]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-carboxylate
CID 139803395
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
CID 88598905
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[4-(1,2,4-triazol-1-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56626999
(4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 173422979
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6R)-8-oxo-3-[2-(1,3-thiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
CID 173386760
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(4,5-dihydro-1H-imidazol-2-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56609377
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-imidazol-1-ylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88631372

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide (CID 88622174) is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide is CON=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@@H]12)c1csc(N)n1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?
The InChIKey is KDKTUYCSPWUOAY-XLIONFOSSA-O. The full InChI is InChI=1S/C21H19N7O4S2/c1-31-26-16(14-10-34-21(22)24-14)18(29)25-17-19(30)28-8-12(9-33-20(17)28)7-27-4-2-13(3-5-27)15-6-23-11-32-15/h2-6,8,10-11,17,20H,7,9H2,1H3,(H2-,22,24,25,29)/p+1/t17-,20+/m1/s1.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide has a molecular weight of 498.57 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide is sourced from PubChem (CID 88622174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).