(6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H15ClN5O5PS2 — CID 89181522

IUPAC(6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCl)CS[C@H]12)c1csc(NP)n1
InChIInChI=1S/C14H15ClN5O5PS2/c1-25-18-7(6-4-28-14(16-6)19-26)10(21)17-8-11(22)20-9(13(23)24)5(2-15)3-27-12(8)20/h4,8,12H,2-3,26H2,1H3,(H,16,19)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1
InChIKeyIJFWXZLZOCWGRS-GHXIOONMSA-N
MW463.87 g/mol
LogP0.67
Rot. Bonds7

About (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 89181522) has the molecular formula C14H15ClN5O5PS2 and a molecular weight of 463.87 g/mol. Its IUPAC name is (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID89181522
Molecular FormulaC14H15ClN5O5PS2
Molecular Weight463.87 g/mol
Exact Mass462.99
IUPAC Name(6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCl)CS[C@H]12)c1csc(NP)n1
InChIInChI=1S/C14H15ClN5O5PS2/c1-25-18-7(6-4-28-14(16-6)19-26)10(21)17-8-11(22)20-9(13(23)24)5(2-15)3-27-12(8)20/h4,8,12H,2-3,26H2,1H3,(H,16,19)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1
InChIKeyIJFWXZLZOCWGRS-GHXIOONMSA-N
XLogP0.67
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]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)-7-[[(2E)-2-[2-[(2-chloroacetyl)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 131713958
(6R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[(2-chloroacetyl)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 12784203
(6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172943675
(6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711624
(6R,7R)-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13457838
(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
(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]-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
(6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15166627

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 89181522) is (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]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-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCl)CS[C@H]12)c1csc(NP)n1.
What is the InChIKey of (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IJFWXZLZOCWGRS-GHXIOONMSA-N. The full InChI is InChI=1S/C14H15ClN5O5PS2/c1-25-18-7(6-4-28-14(16-6)19-26)10(21)17-8-11(22)20-9(13(23)24)5(2-15)3-27-12(8)20/h4,8,12H,2-3,26H2,1H3,(H,16,19)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1.
What are the key properties of (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 463.87 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 89181522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).