(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19N5O6S2 — CID 131712548

IUPAC(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1csc(NC=O)n1
InChIInChI=1S/C17H19N5O6S2/c1-7(2)28-21-11(9-5-29-17(19-9)18-6-23)13(24)20-12-14(25)22-10(16(26)27)4-8(3)30-15(12)22/h4-8,12,15H,1-3H3,(H,20,24)(H,26,27)(H,18,19,23)/t8?,12?,15-/m1/s1
InChIKeyLQNWQYJZZOOJIA-MNTKGVNXSA-N
MW453.50 g/mol
LogP0.60
Rot. Bonds8

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712548) has the molecular formula C17H19N5O6S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID131712548
Molecular FormulaC17H19N5O6S2
Molecular Weight453.50 g/mol
Exact Mass453.08
IUPAC Name(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1csc(NC=O)n1
InChIInChI=1S/C17H19N5O6S2/c1-7(2)28-21-11(9-5-29-17(19-9)18-6-23)13(24)20-12-14(25)22-10(16(26)27)4-8(3)30-15(12)22/h4-8,12,15H,1-3H3,(H,20,24)(H,26,27)(H,18,19,23)/t8?,12?,15-/m1/s1
InChIKeyLQNWQYJZZOOJIA-MNTKGVNXSA-N
XLogP0.60
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(6S)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54263164
(6S)-3-(carbamoyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54433325
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88746058
(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88690485
(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88607950
(6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88675257
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712551
(6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88690270
(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88690632
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702013
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetamide
CID 88730387
(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54366925

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712548) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1csc(NC=O)n1.
What is the InChIKey of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LQNWQYJZZOOJIA-MNTKGVNXSA-N. The full InChI is InChI=1S/C17H19N5O6S2/c1-7(2)28-21-11(9-5-29-17(19-9)18-6-23)13(24)20-12-14(25)22-10(16(26)27)4-8(3)30-15(12)22/h4-8,12,15H,1-3H3,(H,20,24)(H,26,27)(H,18,19,23)/t8?,12?,15-/m1/s1.
What are the key properties of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131712548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).