benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate

C30H24FN5O7S3 — CID 90079041

IUPACbenzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate
SMILESO=C(NCCS(=O)(=O)C(c1nnc(CC2SC(=O)NC2=O)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1)OCc1ccccc1
InChIInChI=1S/C30H24FN5O7S3/c31-20-14-21-22(13-19(20)18-9-5-2-6-10-18)44-28(33-21)25(27-36-35-24(43-27)15-23-26(37)34-30(39)45-23)46(40,41)12-11-32-29(38)42-16-17-7-3-1-4-8-17/h1-10,13-14,23,25H,11-12,15-16H2,(H,32,38)(H,34,37,39)
InChIKeyZDCKSDZDLTWCMI-UHFFFAOYSA-N
MW681.75 g/mol
LogP4.81
Rot. Bonds11

About benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate

benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate (PubChem CID 90079041) has the molecular formula C30H24FN5O7S3 and a molecular weight of 681.75 g/mol. Its IUPAC name is benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate
PubChem CID90079041
Molecular FormulaC30H24FN5O7S3
Molecular Weight681.75 g/mol
Exact Mass681.08
IUPAC Namebenzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate
SMILESO=C(NCCS(=O)(=O)C(c1nnc(CC2SC(=O)NC2=O)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1)OCc1ccccc1
InChIInChI=1S/C30H24FN5O7S3/c31-20-14-21-22(13-19(20)18-9-5-2-6-10-18)44-28(33-21)25(27-36-35-24(43-27)15-23-26(37)34-30(39)45-23)46(40,41)12-11-32-29(38)42-16-17-7-3-1-4-8-17/h1-10,13-14,23,25H,11-12,15-16H2,(H,32,38)(H,34,37,39)
InChIKeyZDCKSDZDLTWCMI-UHFFFAOYSA-N
XLogP4.81
TPSA170.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate 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

5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 90079025
5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 90079024
benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 122682370
2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90056687
2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90079019
sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 159804530
benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[2-(3-methylbutylsulfamoyl)ethyl]carbamate
CID 71905538
2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide
CID 90056795
5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 156809411
benzyl N-[2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 110323449

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate?
The IUPAC name of benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate (CID 90079041) is benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate is O=C(NCCS(=O)(=O)C(c1nnc(CC2SC(=O)NC2=O)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate?
The InChIKey is ZDCKSDZDLTWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O7S3/c31-20-14-21-22(13-19(20)18-9-5-2-6-10-18)44-28(33-21)25(27-36-35-24(43-27)15-23-26(37)34-30(39)45-23)46(40,41)12-11-32-29(38)42-16-17-7-3-1-4-8-17/h1-10,13-14,23,25H,11-12,15-16H2,(H,32,38)(H,34,37,39).
What are the key properties of benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate?
benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate has a molecular weight of 681.75 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]sulfonylethyl]carbamate is sourced from PubChem (CID 90079041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).