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

C32H27N5O5S — CID 53321596

IUPACbenzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-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\c3ccc(C#N)cc3)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C32H27N5O5S/c1-21(34-32(40)42-20-23-6-3-2-4-7-23)29(38)35-25-15-11-24(12-16-25)28-30(39)37(19-27-8-5-17-41-27)31(43-28)36-26-13-9-22(18-33)10-14-26/h2-17,21,28H,19-20H2,1H3,(H,34,40)(H,35,38)/b36-31-/t21-,28?/m0/s1
InChIKeyTVQHFANLISMQNE-FMNRJCKDSA-N
MW593.67 g/mol
LogP5.91
Rot. Bonds9

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

benzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 53321596) has the molecular formula C32H27N5O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-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-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID53321596
Molecular FormulaC32H27N5O5S
Molecular Weight593.67 g/mol
Exact Mass593.17
IUPAC Namebenzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-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\c3ccc(C#N)cc3)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C32H27N5O5S/c1-21(34-32(40)42-20-23-6-3-2-4-7-23)29(38)35-25-15-11-24(12-16-25)28-30(39)37(19-27-8-5-17-41-27)31(43-28)36-26-13-9-22(18-33)10-14-26/h2-17,21,28H,19-20H2,1H3,(H,34,40)(H,35,38)/b36-31-/t21-,28?/m0/s1
InChIKeyTVQHFANLISMQNE-FMNRJCKDSA-N
XLogP5.91
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-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-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 53321596) is benzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-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-(4-cyanophenyl)imino-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-(4-cyanophenyl)imino-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\c3ccc(C#N)cc3)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is TVQHFANLISMQNE-FMNRJCKDSA-N. The full InChI is InChI=1S/C32H27N5O5S/c1-21(34-32(40)42-20-23-6-3-2-4-7-23)29(38)35-25-15-11-24(12-16-25)28-30(39)37(19-27-8-5-17-41-27)31(43-28)36-26-13-9-22(18-33)10-14-26/h2-17,21,28H,19-20H2,1H3,(H,34,40)(H,35,38)/b36-31-/t21-,28?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 593.67 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53321596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).