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

C20H21N5O6S2 — CID 173420088

IUPAC(6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCC1S[C@@H]2C(NC(=O)C(=NOC3C=CCCC3)c3csc(NC=O)n3)C(=O)N2C=C1C(=O)O
InChIInChI=1S/C20H21N5O6S2/c1-10-12(19(29)30)7-25-17(28)15(18(25)33-10)23-16(27)14(13-8-32-20(22-13)21-9-26)24-31-11-5-3-2-4-6-11/h3,5,7-11,15,18H,2,4,6H2,1H3,(H,23,27)(H,29,30)(H,21,22,26)/t10?,11?,15?,18-/m1/s1
InChIKeyLRVQMSZIVAJJPO-CUJXMSFDSA-N
MW491.55 g/mol
LogP1.30
Rot. Bonds8

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

(6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 173420088) has the molecular formula C20H21N5O6S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID173420088
Molecular FormulaC20H21N5O6S2
Molecular Weight491.55 g/mol
Exact Mass491.09
IUPAC Name(6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCC1S[C@@H]2C(NC(=O)C(=NOC3C=CCCC3)c3csc(NC=O)n3)C(=O)N2C=C1C(=O)O
InChIInChI=1S/C20H21N5O6S2/c1-10-12(19(29)30)7-25-17(28)15(18(25)33-10)23-16(27)14(13-8-32-20(22-13)21-9-26)24-31-11-5-3-2-4-6-11/h3,5,7-11,15,18H,2,4,6H2,1H3,(H,23,27)(H,29,30)(H,21,22,26)/t10?,11?,15?,18-/m1/s1
InChIKeyLRVQMSZIVAJJPO-CUJXMSFDSA-N
XLogP1.30
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.30
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-[[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-3-carboxylic acid
CID 173428981
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
CID 173438271
(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
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173389501
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173389550
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
CID 173429171
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54077623
(6R,7R)-7-[[(2Z)-2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88502814
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702227
(6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173440467
1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-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-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 131713030
[(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate
CID 88729356

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 173420088) is (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is CC1S[C@@H]2C(NC(=O)C(=NOC3C=CCCC3)c3csc(NC=O)n3)C(=O)N2C=C1C(=O)O.
What is the InChIKey of (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is LRVQMSZIVAJJPO-CUJXMSFDSA-N. The full InChI is InChI=1S/C20H21N5O6S2/c1-10-12(19(29)30)7-25-17(28)15(18(25)33-10)23-16(27)14(13-8-32-20(22-13)21-9-26)24-31-11-5-3-2-4-6-11/h3,5,7-11,15,18H,2,4,6H2,1H3,(H,23,27)(H,29,30)(H,21,22,26)/t10?,11?,15?,18-/m1/s1.
What are the key properties of (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 491.55 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 173420088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).