benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H26FN5O7S2 — CID 131712106

IUPACbenzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=CCS[C@H]23)c(F)s1)OCc1ccccc1
InChIInChI=1S/C33H26FN5O7S2/c34-27-23(36-32(48-27)37-33(43)45-18-19-10-4-1-5-11-19)24(38-44)28(40)35-25-29(41)39-22(16-17-47-30(25)39)31(42)46-26(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,25-26,30,44H,17-18H2,(H,35,40)(H,36,37,43)/t25-,30-/m1/s1
InChIKeyBHHKGMFOPJMGRQ-FYBSXPHGSA-N
MW687.73 g/mol
LogP4.83
Rot. Bonds10

About benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131712106) has the molecular formula C33H26FN5O7S2 and a molecular weight of 687.73 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131712106
Molecular FormulaC33H26FN5O7S2
Molecular Weight687.73 g/mol
Exact Mass687.13
IUPAC Namebenzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=CCS[C@H]23)c(F)s1)OCc1ccccc1
InChIInChI=1S/C33H26FN5O7S2/c34-27-23(36-32(48-27)37-33(43)45-18-19-10-4-1-5-11-19)24(38-44)28(40)35-25-29(41)39-22(16-17-47-30(25)39)31(42)46-26(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,25-26,30,44H,17-18H2,(H,35,40)(H,36,37,43)/t25-,30-/m1/s1
InChIKeyBHHKGMFOPJMGRQ-FYBSXPHGSA-N
XLogP4.83
TPSA159.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.73
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54160439
benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710488
benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53486295
benzhydryl (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88671657
benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10417199
(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13138054
(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88689877
[(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride
CID 10557371
benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636782
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131712106) is benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=CCS[C@H]23)c(F)s1)OCc1ccccc1.
What is the InChIKey of benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BHHKGMFOPJMGRQ-FYBSXPHGSA-N. The full InChI is InChI=1S/C33H26FN5O7S2/c34-27-23(36-32(48-27)37-33(43)45-18-19-10-4-1-5-11-19)24(38-44)28(40)35-25-29(41)39-22(16-17-47-30(25)39)31(42)46-26(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,25-26,30,44H,17-18H2,(H,35,40)(H,36,37,43)/t25-,30-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 687.73 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-[[2-[5-fluoro-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131712106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).