(2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide

C17H18ClFN4O4S3 — CID 59077456

IUPAC(2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide
SMILESCSC1=C(C(C)=O)N2C(=O)[C@@H](NC(=O)/C(=N\OCCF)c3nc(C)sc3Cl)[C@H]2SC1
InChIInChI=1S/C17H18ClFN4O4S3/c1-7(24)13-9(28-3)6-29-17-12(16(26)23(13)17)21-15(25)11(22-27-5-4-19)10-14(18)30-8(2)20-10/h12,17H,4-6H2,1-3H3,(H,21,25)/b22-11-/t12-,17-/m1/s1
InChIKeyAVHWSUXLTQEONL-PZIUZVFCSA-N
MW493.01 g/mol
LogP2.36
Rot. Bonds8

About (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide

(2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide (PubChem CID 59077456) has the molecular formula C17H18ClFN4O4S3 and a molecular weight of 493.01 g/mol. Its IUPAC name is (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide.

Molecular Properties

Compound Name(2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide
PubChem CID59077456
Molecular FormulaC17H18ClFN4O4S3
Molecular Weight493.01 g/mol
Exact Mass492.02
IUPAC Name(2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide
SMILESCSC1=C(C(C)=O)N2C(=O)[C@@H](NC(=O)/C(=N\OCCF)c3nc(C)sc3Cl)[C@H]2SC1
InChIInChI=1S/C17H18ClFN4O4S3/c1-7(24)13-9(28-3)6-29-17-12(16(26)23(13)17)21-15(25)11(22-27-5-4-19)10-14(18)30-8(2)20-10/h12,17H,4-6H2,1-3H3,(H,21,25)/b22-11-/t12-,17-/m1/s1
InChIKeyAVHWSUXLTQEONL-PZIUZVFCSA-N
XLogP2.36
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide with MolForge

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Launch Full Analysis

Related Compounds

(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 86585660
(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10794291
(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88615747
(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172973555
(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetic acid
CID 21138942
(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56607277
7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91615594
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54362656
(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-3-methylsulfonylprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139702050
2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
CID 88637370
(6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88687530
(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88752892

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide?
The IUPAC name of (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide (CID 59077456) is (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide.
What is the SMILES notation for (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide?
The canonical SMILES for (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide is CSC1=C(C(C)=O)N2C(=O)[C@@H](NC(=O)/C(=N\OCCF)c3nc(C)sc3Cl)[C@H]2SC1.
What is the InChIKey of (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide?
The InChIKey is AVHWSUXLTQEONL-PZIUZVFCSA-N. The full InChI is InChI=1S/C17H18ClFN4O4S3/c1-7(24)13-9(28-3)6-29-17-12(16(26)23(13)17)21-15(25)11(22-27-5-4-19)10-14(18)30-8(2)20-10/h12,17H,4-6H2,1-3H3,(H,21,25)/b22-11-/t12-,17-/m1/s1.
What are the key properties of (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide?
(2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide has a molecular weight of 493.01 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(6R,7R)-2-acetyl-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetamide is sourced from PubChem (CID 59077456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).