(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide

C16H20N6O4S2 — CID 89337687

IUPAC(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C=O)=C(CN(C)C)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C16H20N6O4S2/c1-21(2)4-8-6-27-15-12(14(25)22(15)10(8)5-23)19-13(24)11(20-26-3)9-7-28-16(17)18-9/h5,7,12,15H,4,6H2,1-3H3,(H2,17,18)(H,19,24)/b20-11-/t12-,15-/m1/s1
InChIKeyDARDSEOZJKCCFM-LBPKFYEDSA-N
MW424.51 g/mol
LogP-0.51
Rot. Bonds7

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide (PubChem CID 89337687) has the molecular formula C16H20N6O4S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide.

Molecular Properties

Compound Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide
PubChem CID89337687
Molecular FormulaC16H20N6O4S2
Molecular Weight424.51 g/mol
Exact Mass424.10
IUPAC Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C=O)=C(CN(C)C)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C16H20N6O4S2/c1-21(2)4-8-6-27-15-12(14(25)22(15)10(8)5-23)19-13(24)11(20-26-3)9-7-28-16(17)18-9/h5,7,12,15H,4,6H2,1-3H3,(H2,17,18)(H,19,24)/b20-11-/t12-,15-/m1/s1
InChIKeyDARDSEOZJKCCFM-LBPKFYEDSA-N
XLogP-0.51
TPSA130.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide with MolForge

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Related Compounds

(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88663121
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87875918
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139754396
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14442445
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54525688
(7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123570208
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 131713147
potassium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173203755
sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173075033
(6R)-3-(acetylsulfanylmethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711756
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(ethenylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 131714969
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 134999514

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?
The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide (CID 89337687) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide.
What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?
The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C=O)=C(CN(C)C)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?
The InChIKey is DARDSEOZJKCCFM-LBPKFYEDSA-N. The full InChI is InChI=1S/C16H20N6O4S2/c1-21(2)4-8-6-27-15-12(14(25)22(15)10(8)5-23)19-13(24)11(20-26-3)9-7-28-16(17)18-9/h5,7,12,15H,4,6H2,1-3H3,(H2,17,18)(H,19,24)/b20-11-/t12-,15-/m1/s1.
What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide has a molecular weight of 424.51 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide is sourced from PubChem (CID 89337687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).