benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C26H24FN3O7S — CID 131716297

IUPACbenzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESNC(=O)C(/C=C\F)C(=S)N[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O
InChIInChI=1S/C26H24FN3O7S/c27-14-12-18(22(28)32)23(38)29-19-15-35-30(24(19)33)26(13-11-20(31)37-26)25(34)36-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,12,14,18-19,21H,11,13,15H2,(H2,28,32)(H,29,38)/b14-12-/t18?,19-,26?/m0/s1
InChIKeyYUDSURWCBKIYPN-IRDXDURLSA-N
MW541.56 g/mol
LogP2.00
Rot. Bonds9

About benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 131716297) has the molecular formula C26H24FN3O7S and a molecular weight of 541.56 g/mol. Its IUPAC name is benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
PubChem CID131716297
Molecular FormulaC26H24FN3O7S
Molecular Weight541.56 g/mol
Exact Mass541.13
IUPAC Namebenzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESNC(=O)C(/C=C\F)C(=S)N[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O
InChIInChI=1S/C26H24FN3O7S/c27-14-12-18(22(28)32)23(38)29-19-15-35-30(24(19)33)26(13-11-20(31)37-26)25(34)36-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,12,14,18-19,21H,11,13,15H2,(H2,28,32)(H,29,38)/b14-12-/t18?,19-,26?/m0/s1
InChIKeyYUDSURWCBKIYPN-IRDXDURLSA-N
XLogP2.00
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate with MolForge

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Related Compounds

benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 88666034
benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14095994
2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 19869160
5-oxo-2-[(4S)-3-oxo-4-[(2-phenylacetyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14164552
benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 173385429
methyl 2-(4-acetamido-3-oxo-1,2-oxazolidin-2-yl)-5-oxooxolane-2-carboxylate
CID 14096185
benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905971
benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905990
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14798654
2-[(4S)-4-(2-methylpropoxycarbonylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 67905969
2-[(4S)-4-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 70469002
sodium 2-[(4S)-4-[(2-methoxy-2-oxoacetyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 23696128

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The IUPAC name of benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 131716297) is benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The canonical SMILES for benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is NC(=O)C(/C=C\F)C(=S)N[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O.
What is the InChIKey of benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The InChIKey is YUDSURWCBKIYPN-IRDXDURLSA-N. The full InChI is InChI=1S/C26H24FN3O7S/c27-14-12-18(22(28)32)23(38)29-19-15-35-30(24(19)33)26(13-11-20(31)37-26)25(34)36-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,12,14,18-19,21H,11,13,15H2,(H2,28,32)(H,29,38)/b14-12-/t18?,19-,26?/m0/s1.
What are the key properties of benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 541.56 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 131716297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).