1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C27H30N6O7S3 — CID 173365692

IUPAC1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESC=CCON=C(C(=O)NC1C(=O)N2CC(CSC=Cc3cccnc3)(C(=O)OC(C)OC(C)=O)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C27H30N6O7S3/c1-4-9-38-32-20(19-12-42-26(28)30-19)22(35)31-21-23(36)33-13-27(15-43-24(21)33,25(37)40-17(3)39-16(2)34)14-41-10-7-18-6-5-8-29-11-18/h4-8,10-12,17,21,24H,1,9,13-15H2,2-3H3,(H2,28,30)(H,31,35)/t17?,21?,24-,27?/m1/s1
InChIKeyQUHIOWWJINHQFY-MBEWBTESSA-N
MW646.77 g/mol
LogP2.27
Rot. Bonds13

About 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173365692) has the molecular formula C27H30N6O7S3 and a molecular weight of 646.77 g/mol. Its IUPAC name is 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID173365692
Molecular FormulaC27H30N6O7S3
Molecular Weight646.77 g/mol
Exact Mass646.13
IUPAC Name1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESC=CCON=C(C(=O)NC1C(=O)N2CC(CSC=Cc3cccnc3)(C(=O)OC(C)OC(C)=O)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C27H30N6O7S3/c1-4-9-38-32-20(19-12-42-26(28)30-19)22(35)31-21-23(36)33-13-27(15-43-24(21)33,25(37)40-17(3)39-16(2)34)14-41-10-7-18-6-5-8-29-11-18/h4-8,10-12,17,21,24H,1,9,13-15H2,2-3H3,(H2,28,30)(H,31,35)/t17?,21?,24-,27?/m1/s1
InChIKeyQUHIOWWJINHQFY-MBEWBTESSA-N
XLogP2.27
TPSA175.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131714963
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88528586
1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173421099
1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173406550
1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173425823
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54445982
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
CID 173402005
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,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-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
2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173439361
(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

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173365692) is 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=CCON=C(C(=O)NC1C(=O)N2CC(CSC=Cc3cccnc3)(C(=O)OC(C)OC(C)=O)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is QUHIOWWJINHQFY-MBEWBTESSA-N. The full InChI is InChI=1S/C27H30N6O7S3/c1-4-9-38-32-20(19-12-42-26(28)30-19)22(35)31-21-23(36)33-13-27(15-43-24(21)33,25(37)40-17(3)39-16(2)34)14-41-10-7-18-6-5-8-29-11-18/h4-8,10-12,17,21,24H,1,9,13-15H2,2-3H3,(H2,28,30)(H,31,35)/t17?,21?,24-,27?/m1/s1.
What are the key properties of 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 646.77 g/mol, XLogP of 2.27, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173365692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).