(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H18ClN5O5S2 — CID 173389614

IUPAC(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCCCON=C(C(=O)NC1C(=O)N2CC(Cl)(C(=O)O)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C15H18ClN5O5S2/c1-2-3-26-20-8(7-4-27-14(17)18-7)10(22)19-9-11(23)21-5-15(16,13(24)25)6-28-12(9)21/h4,9,12H,2-3,5-6H2,1H3,(H2,17,18)(H,19,22)(H,24,25)/t9?,12-,15?/m1/s1
InChIKeyQKTHOBQVUPLFIX-YAKODHLKSA-N
MW447.93 g/mol
LogP0.32
Rot. Bonds7

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173389614) has the molecular formula C15H18ClN5O5S2 and a molecular weight of 447.93 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID173389614
Molecular FormulaC15H18ClN5O5S2
Molecular Weight447.93 g/mol
Exact Mass447.04
IUPAC Name(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCCCON=C(C(=O)NC1C(=O)N2CC(Cl)(C(=O)O)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C15H18ClN5O5S2/c1-2-3-26-20-8(7-4-27-14(17)18-7)10(22)19-9-11(23)21-5-15(16,13(24)25)6-28-12(9)21/h4,9,12H,2-3,5-6H2,1H3,(H2,17,18)(H,19,22)(H,24,25)/t9?,12-,15?/m1/s1
InChIKeyQKTHOBQVUPLFIX-YAKODHLKSA-N
XLogP0.32
TPSA147.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173418547
sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173389606
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173434679
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173425710
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389525
(6R)-7-[[2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173412430
2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid
CID 173359321
(6R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173039623
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173108910
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173335687
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173358699
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173147490

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173389614) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCCON=C(C(=O)NC1C(=O)N2CC(Cl)(C(=O)O)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is QKTHOBQVUPLFIX-YAKODHLKSA-N. The full InChI is InChI=1S/C15H18ClN5O5S2/c1-2-3-26-20-8(7-4-27-14(17)18-7)10(22)19-9-11(23)21-5-15(16,13(24)25)6-28-12(9)21/h4,9,12H,2-3,5-6H2,1H3,(H2,17,18)(H,19,22)(H,24,25)/t9?,12-,15?/m1/s1.
What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 447.93 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173389614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).