benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate

C30H29FN4O6S2 — CID 142862124

IUPACbenzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CC3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C30H29FN4O6S2/c31-23-7-4-8-25(15-23)34-29-35(17-21-13-14-43(39,40)19-21)28(37)27(42-29)22-9-11-24(12-10-22)33-26(36)16-32-30(38)41-18-20-5-2-1-3-6-20/h1-12,15,21,27H,13-14,16-19H2,(H,32,38)(H,33,36)/b34-29-
InChIKeyJTDQTNPRXGOURP-BNIPGBBVSA-N
MW624.72 g/mol
LogP4.43
Rot. Bonds9

About benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate

benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 142862124) has the molecular formula C30H29FN4O6S2 and a molecular weight of 624.72 g/mol. Its IUPAC name is benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate
PubChem CID142862124
Molecular FormulaC30H29FN4O6S2
Molecular Weight624.72 g/mol
Exact Mass624.15
IUPAC Namebenzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CC3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C30H29FN4O6S2/c31-23-7-4-8-25(15-23)34-29-35(17-21-13-14-43(39,40)19-21)28(37)27(42-29)22-9-11-24(12-10-22)33-26(36)16-32-30(38)41-18-20-5-2-1-3-6-20/h1-12,15,21,27H,13-14,16-19H2,(H,32,38)(H,33,36)/b34-29-
InChIKeyJTDQTNPRXGOURP-BNIPGBBVSA-N
XLogP4.43
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.72
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate (CID 142862124) is benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CC3CCS(=O)(=O)C3)C2=O)cc1.
What is the InChIKey of benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is JTDQTNPRXGOURP-BNIPGBBVSA-N. The full InChI is InChI=1S/C30H29FN4O6S2/c31-23-7-4-8-25(15-23)34-29-35(17-21-13-14-43(39,40)19-21)28(37)27(42-29)22-9-11-24(12-10-22)33-26(36)16-32-30(38)41-18-20-5-2-1-3-6-20/h1-12,15,21,27H,13-14,16-19H2,(H,32,38)(H,33,36)/b34-29-.
What are the key properties of benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate?
benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 624.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 142862124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).