benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C26H23N3O6S — CID 88666034

IUPACbenzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESC=C(C#N)CC(=S)N[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O
InChIInChI=1S/C26H23N3O6S/c1-17(15-27)14-21(36)28-20-16-33-29(24(20)31)26(13-12-22(30)35-26)25(32)34-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,23H,1,12-14,16H2,(H,28,36)/t20-,26?/m0/s1
InChIKeyYKULTLKHSYSEOG-DQUNLGLBSA-N
MW505.55 g/mol
LogP2.88
Rot. Bonds8

About benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 88666034) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
PubChem CID88666034
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Namebenzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESC=C(C#N)CC(=S)N[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O
InChIInChI=1S/C26H23N3O6S/c1-17(15-27)14-21(36)28-20-16-33-29(24(20)31)26(13-12-22(30)35-26)25(32)34-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,23H,1,12-14,16H2,(H,28,36)/t20-,26?/m0/s1
InChIKeyYKULTLKHSYSEOG-DQUNLGLBSA-N
XLogP2.88
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
sodium 2-[(4S)-4-[[(E)-4-cyanobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 88594948
[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57189884
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
benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905971
2-[(4S)-4-(2-methylpropoxycarbonylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 67905969
sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 173385454

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The IUPAC name of benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 88666034) is benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The canonical SMILES for benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is C=C(C#N)CC(=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-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The InChIKey is YKULTLKHSYSEOG-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-17(15-27)14-21(36)28-20-16-33-29(24(20)31)26(13-12-22(30)35-26)25(32)34-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,23H,1,12-14,16H2,(H,28,36)/t20-,26?/m0/s1.
What are the key properties of benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 88666034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).