(4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C24H24ClN5O7S2 — CID 87970031

IUPAC(4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS[C@H]2[C@H](NC(=O)C=NOC(NC(=O)CCl)c3cscn3)C(=O)N2C1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C24H24ClN5O7S2/c1-13-10-39-23-19(28-18(32)8-27-37-21(29-17(31)7-25)16-11-38-12-26-16)22(33)30(23)20(13)24(34)36-9-14-3-5-15(35-2)6-4-14/h3-6,8,11-12,19-21,23H,1,7,9-10H2,2H3,(H,28,32)(H,29,31)/t19-,20?,21?,23+/m1/s1
InChIKeyUOFOERSAVDERAB-QURIUFGUSA-N
MW594.07 g/mol
LogP1.58
Rot. Bonds11

About (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 87970031) has the molecular formula C24H24ClN5O7S2 and a molecular weight of 594.07 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID87970031
Molecular FormulaC24H24ClN5O7S2
Molecular Weight594.07 g/mol
Exact Mass593.08
IUPAC Name(4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS[C@H]2[C@H](NC(=O)C=NOC(NC(=O)CCl)c3cscn3)C(=O)N2C1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C24H24ClN5O7S2/c1-13-10-39-23-19(28-18(32)8-27-37-21(29-17(31)7-25)16-11-38-12-26-16)22(33)30(23)20(13)24(34)36-9-14-3-5-15(35-2)6-4-14/h3-6,8,11-12,19-21,23H,1,7,9-10H2,2H3,(H,28,32)(H,29,31)/t19-,20?,21?,23+/m1/s1
InChIKeyUOFOERSAVDERAB-QURIUFGUSA-N
XLogP1.58
TPSA148.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.07
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-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

(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346
(6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90892050
(4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798930
(4-nitrophenyl)methyl (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490
(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
CID 22790809
(4-methoxyphenyl)methyl (6S)-7-benzamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22796440
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-chloroprop-1-enyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67583102
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70636841
(4-methoxyphenyl)methyl (6S)-3-(chloromethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67918108
1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 67821488

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 87970031) is (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS[C@H]2[C@H](NC(=O)C=NOC(NC(=O)CCl)c3cscn3)C(=O)N2C1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is UOFOERSAVDERAB-QURIUFGUSA-N. The full InChI is InChI=1S/C24H24ClN5O7S2/c1-13-10-39-23-19(28-18(32)8-27-37-21(29-17(31)7-25)16-11-38-12-26-16)22(33)30(23)20(13)24(34)36-9-14-3-5-15(35-2)6-4-14/h3-6,8,11-12,19-21,23H,1,7,9-10H2,2H3,(H,28,32)(H,29,31)/t19-,20?,21?,23+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
(4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 594.07 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 87970031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).