benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

C33H30N4O7S — CID 53318954

IUPACbenzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc4c3OCCO4)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C33H30N4O7S/c1-21(34-33(40)44-20-22-7-3-2-4-8-22)30(38)35-24-14-12-23(13-15-24)29-31(39)37(19-25-9-6-16-41-25)32(45-29)36-26-10-5-11-27-28(26)43-18-17-42-27/h2-16,21,29H,17-20H2,1H3,(H,34,40)(H,35,38)/b36-32-/t21-,29?/m0/s1
InChIKeyHQJYLQGMUAYPBU-RTXCGVPGSA-N
MW626.69 g/mol
LogP5.81
Rot. Bonds9

About benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 53318954) has the molecular formula C33H30N4O7S and a molecular weight of 626.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID53318954
Molecular FormulaC33H30N4O7S
Molecular Weight626.69 g/mol
Exact Mass626.18
IUPAC Namebenzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc4c3OCCO4)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C33H30N4O7S/c1-21(34-33(40)44-20-22-7-3-2-4-8-22)30(38)35-24-14-12-23(13-15-24)29-31(39)37(19-25-9-6-16-41-25)32(45-29)36-26-10-5-11-27-28(26)43-18-17-42-27/h2-16,21,29H,17-20H2,1H3,(H,34,40)(H,35,38)/b36-32-/t21-,29?/m0/s1
InChIKeyHQJYLQGMUAYPBU-RTXCGVPGSA-N
XLogP5.81
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 53318954) is benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc4c3OCCO4)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HQJYLQGMUAYPBU-RTXCGVPGSA-N. The full InChI is InChI=1S/C33H30N4O7S/c1-21(34-33(40)44-20-22-7-3-2-4-8-22)30(38)35-24-14-12-23(13-15-24)29-31(39)37(19-25-9-6-16-41-25)32(45-29)36-26-10-5-11-27-28(26)43-18-17-42-27/h2-16,21,29H,17-20H2,1H3,(H,34,40)(H,35,38)/b36-32-/t21-,29?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 626.69 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-ylimino)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53318954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).